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

• ChemBase编号: 421746
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: [C@]12(CN(C(=O)c3cc4c(cc3OC)CCC4)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N1C[C@H]2[C@@](C1)(CN(CC2)C)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c1-21-7-6-15-10-22(12-20(15,11-21)19(24)25)18(23)16-8-13-4-3-5-14(13)9-17(16)26-2/h8-9,15H,3-7,10-12H2,1-2H3,(H,24,25)/t15-,20-/m0/s1
• InChIKey: RWZVCDDMLTXKLR-YWZLYKJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0582645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.95042783
• LogD (pH = 7.4): -0.95474803
• Log P: -0.94969416
• 摩尔折射率: 98.6436 cm^3
• 极化性: 37.501743 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.54
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3