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

• ChemBase编号: 588438
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: [C@@]12([C@H](CN(C1)Cc1[nH]c3c(c1C)cc(cc3)F)CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)Cc1[nH]c2c(c1C)cc(cc2)F)C(=O)O
• InChI: InChI=1S/C19H24FN3O2/c1-12-15-7-14(20)3-4-16(15)21-17(12)9-23-8-13-5-6-22(2)10-19(13,11-23)18(24)25/h3-4,7,13,21H,5-6,8-11H2,1-2H3,(H,24,25)/t13-,19-/m0/s1
• InChIKey: ZTLWTADNJBGIBY-DJJJIMSYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7680447
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8910847
• LogD (pH = 7.4): -1.1343812
• Log P: -0.53445166
• 摩尔折射率: 95.1917 cm^3
• 极化性: 37.46261 Å^3
• 极化表面积: 59.57 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: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -6.08
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 3