RU81843
Thuốc Gốc
Small Molecule
CTHH: C30H34N3O7P
PTK: 579.5806
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C30H34N3O7P
Phân tử khối
579.5806
Monoisotopic mass
579.213436969
InChI
InChI=1S/C30H34N3O7P/c1-21(34)31-28(19-22-12-16-26(17-13-22)40-41(37,38)39)29(35)32-27-9-5-6-18-33(30(27)36)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)/t27-,28+/m1/s1
InChI Key
InChIKey=GGPXNASQNUOIPB-IZLXSDGUSA-N
IUPAC Name
{4-[(2S)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]phenoxy}phosphonic acid
Traditional IUPAC Name
4-[(2S)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]phenoxyphosphonic acid
SMILES
CC(=O)N[C@@H](CC1=CC=C(OP(O)(O)=O)C=C1)C(=O)N[C@@H]1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O
Độ hòa tan
6.64e-04 g/l
logP
2.91
logS
-5.9
pKa (strongest acidic)
1.79
pKa (Strongest Basic)
-1.4
PSA
145.27 Å2
Refractivity
153.47 m3·mol-1
Polarizability
59.75 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
6
H Bond Donor Count
4
Physiological Charge
-2
Number of Rings
4
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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