(4aS,8aR)-6-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 523822
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: [C@@]12(C(=O)O)CN(Cc3n(c4c(c3)cc(cc4)F)C)CC[C@H]1NCCC2
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)CN1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O
• InChI: InChI=1S/C19H24FN3O2/c1-22-15(10-13-9-14(20)3-4-16(13)22)11-23-8-5-17-19(12-23,18(24)25)6-2-7-21-17/h3-4,9-10,17,21H,2,5-8,11-12H2,1H3,(H,24,25)/t17-,19+/m1/s1
• InChIKey: WZAOGXVDIHHKQL-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-[(5-fluoro-1-methylindol-2-yl)methyl]-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8171763
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5711956
• LogD (pH = 7.4): -0.87293535
• Log P: -0.4424789
• 摩尔折射率: 94.1801 cm^3
• 极化性: 37.459373 Å^3
• 极化表面积: 57.5 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: 2.62
• LOG S: -6.03
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 3