RU82129
Thuốc Gốc
Small Molecule
CTHH: C33H33N3O6
PTK: 567.6316
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C33H33N3O6
Phân tử khối
567.6316
Monoisotopic mass
567.236935803
InChI
InChI=1S/C33H33N3O6/c1-22(38)34-30(18-24-12-15-27(19-31(39)40)28(17-24)21-37)32(41)35-29-9-5-6-16-36(33(29)42)20-23-10-13-26(14-11-23)25-7-3-2-4-8-25/h2-4,7-8,10-15,17-18,21,29H,5-6,9,16,19-20H2,1H3,(H,34,38)(H,35,41)(H,39,40)/b30-18-/t29-/m1/s1
InChI Key
InChIKey=NKMPOVPTYDXGEC-HMIUAYQISA-N
IUPAC Name
2-{4-[(1Z)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}eth-1-en-1-yl]-2-formylphenyl}acetic acid
Traditional IUPAC Name
{4-[(1Z)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}eth-1-en-1-yl]-2-formylphenyl}acetic acid
SMILES
CC(=O)N\C(=C/C1=CC=C(CC(O)=O)C(C=O)=C1)C(=O)N[C@@H]1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O
Độ hòa tan
5.15e-04 g/l
logP
3.12
logS
-6
pKa (strongest acidic)
3.71
pKa (Strongest Basic)
0.7
PSA
132.88 Å2
Refractivity
160.08 m3·mol-1
Polarizability
60.77 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
4
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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