2-ETHOXYETHYL (2S,3S)-4-((S)-2-BENZYL-3-OXO-4-((3AR,8R,8AS)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2
Thuốc Gốc
Small Molecule
CTHH: C36H39N3O7
PTK: 625.7108
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C36H39N3O7
Phân tử khối
625.7108
Monoisotopic mass
625.278800617
InChI
InChI=1S/C36H39N3O7/c1-2-44-17-18-45-34(42)38-28(19-23-11-5-3-6-12-23)29(40)21-36(20-24-13-7-4-8-14-24)33(41)27(22-37-36)30-25-15-9-10-16-26(25)31-32(30)46-35(43)39-31/h3-16,22,28-32,37,40H,2,17-21H2,1H3,(H,38,42)(H,39,43)/t28-,29-,30+,31+,32-,36-/m0/s1
InChI Key
InChIKey=CGBRFCVAMLJVEA-ZGURCIGKSA-N
IUPAC Name
2-ethoxyethyl N-[(2S,3S)-4-[(2S)-4-[(3aR,8R,8aS)-2-oxo-2H,3H,3aH,8H,8aH-indeno[1,2-d][1,3]oxazol-8-yl]-2-benzyl-3-oxo-2,3-dihydro-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Traditional IUPAC Name
2-ethoxyethyl N-[(2S,3S)-4-[(2S)-4-[(3aR,8R,8aS)-2-oxo-3H,3aH,8H,8aH-indeno[1,2-d][1,3]oxazol-8-yl]-2-benzyl-3-oxo-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILES
CCOCCOC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@]1(CC2=CC=CC=C2)NC=C([C@@H]2[C@@H]3OC(=O)N[C@@H]3C3=CC=CC=C23)C1=O
Độ hòa tan
2.45e-03 g/l
logP
4.46
logS
-5.4
pKa (strongest acidic)
12.23
pKa (Strongest Basic)
1.62
PSA
135.22 Å2
Refractivity
170.55 m3·mol-1
Polarizability
66.75 Å3
Rotatable Bond Count
14
H Bond Acceptor Count
6
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
6
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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