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

• ChemBase编号: 428261
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: [C@]12(CN(C(=O)Cc3c([nH]c4c3cc(cc4)F)C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)Cc1c(C)[nH]c2c1cc(F)cc2)C(=O)O
• InChI: InChI=1S/C20H24FN3O3/c1-12-15(16-7-14(21)3-4-17(16)22-12)8-18(25)24-9-13-5-6-23(2)10-20(13,11-24)19(26)27/h3-4,7,13,22H,5-6,8-11H2,1-2H3,(H,26,27)/t13-,20-/m0/s1
• InChIKey: CBDOTRXILSDYRJ-RBZFPXEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.381862
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3800421
• LogD (pH = 7.4): -1.3825192
• Log P: -1.3783171
• 摩尔折射率: 99.8032 cm^3
• 极化性: 39.005714 Å^3
• 极化表面积: 76.64 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: 2.14
• LOG S: -3.75
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 3