(3aS,7aR)-5-methyl-2-(2,6,8-trimethylquinoline-4-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 772786
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: [C@]12(CN(C(=O)c3c4c(nc(c3)C)c(cc(c4)C)C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1cc(C)nc2c1cc(C)cc2C)C(=O)O
• InChI: InChI=1S/C22H27N3O3/c1-13-7-14(2)19-17(8-13)18(9-15(3)23-19)20(26)25-10-16-5-6-24(4)11-22(16,12-25)21(27)28/h7-9,16H,5-6,10-12H2,1-4H3,(H,27,28)/t16-,22-/m0/s1
• InChIKey: OOLKOVVCCMUEIY-AOMKIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-5-methyl-2-(2,6,8-trimethylquinoline-4-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-5-methyl-2-(2,6,8-trimethylquinoline-4-carbonyl)-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-5-methyl-2-[(2,6,8-trimethylquinolin-4-yl)carbonyl]octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8041897
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49364105
• LogD (pH = 7.4): -0.48872584
• Log P: -0.48558545
• 摩尔折射率: 107.8944 cm^3
• 极化性: 42.221226 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.77
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2