N-(1-Benzyl-3-{[3-(1,3-Dioxo-1,3-Dihydro-Isoindol-2-Yl)-Propionyl]-[2-(Hexahydro-Benzo[1,3]Dioxol-5-
Thuốc Gốc
Small Molecule
CTHH: C46H51N3O10
PTK: 805.9112
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C46H51N3O10
Phân tử khối
805.9112
Monoisotopic mass
805.357444867
InChI
InChI=1S/C46H51N3O10/c1-55-40-25-33(26-41(56-2)43(40)57-28-32-13-7-4-8-14-32)44(52)47-36(23-30-11-5-3-6-12-30)37(50)27-48(21-19-31-17-18-38-39(24-31)59-29-58-38)42(51)20-22-49-45(53)34-15-9-10-16-35(34)46(49)54/h3-16,25-26,31,36-39,50H,17-24,27-29H2,1-2H3,(H,47,52)/t31-,36+,37+,38-,39+/m1/s1
InChI Key
InChIKey=PJQGNNQTZMYXOB-SCOKUSKESA-N
IUPAC Name
N-{2-[(3aS,5R,7aR)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}-N-[(2S,3S)-3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl]-3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanamide
Traditional IUPAC Name
N-{2-[(3aS,5R,7aR)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}-N-[(2S,3S)-3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
SMILES
COC1=CC(=CC(OC)=C1OCC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC[C@H]1CC[C@H]2OCO[C@H]2C1)C(=O)CCN1C(=O)C2=CC=CC=C2C1=O
Độ hòa tan
9.88e-04 g/l
logP
5.09
logS
-5.9
pKa (strongest acidic)
13.98
pKa (Strongest Basic)
-0.27
PSA
153.17 Å2
Refractivity
219.47 m3·mol-1
Polarizability
86.1 Å3
Rotatable Bond Count
18
H Bond Acceptor Count
10
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
7
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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