(3aS,7aR)-2-[(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 766340
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: [C@@]12([C@H](CN(C1)Cc1c(=O)[nH]c3c(c1)cc(cc3)OC)CCN(C2)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN1C[C@H]2[C@@](C1)(CN(CC2)C)C(=O)O
• InChI: InChI=1S/C20H25N3O4/c1-22-6-5-15-10-23(12-20(15,11-22)19(25)26)9-14-7-13-8-16(27-2)3-4-17(13)21-18(14)24/h3-4,7-8,15H,5-6,9-12H2,1-2H3,(H,21,24)(H,25,26)/t15-,20-/m0/s1
• InChIKey: VMHAJBWFMKKSDP-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-2-[(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-2-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-2-[(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4322941
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.157334
• LogD (pH = 7.4): -2.41109
• Log P: -1.8600751
• 摩尔折射率: 103.9704 cm^3
• 极化性: 39.207 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.73
• 极化表面积: 85.87 Å^2
• 可自由旋转的化学键: 4