5-fluoro-3-methyl-2-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H-indole

• ChemBase编号: 764453
• 分子式: C19H20FN3
• 平均质量: 309.3806032
• 单一同位素质量: 309.16412588
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1C(c2ncccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C19H20FN3/c1-13-15-11-14(20)7-8-16(15)22-18(13)12-23-10-4-6-19(23)17-5-2-3-9-21-17/h2-3,5,7-9,11,19,22H,4,6,10,12H2,1H3
• InChIKey: LZQJVRJEMZMFAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-3-methyl-2-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 5-fluoro-3-methyl-2-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H-indole
• 别名: 5-fluoro-3-methyl-2-{[2-(2-pyridinyl)-1-pyrrolidinyl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.810352
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6992536
• LogD (pH = 7.4): 3.3767514
• Log P: 3.7955554
• 摩尔折射率: 90.0421 cm^3
• 极化性: 35.6589 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 2.65
• LOG S: -1.41
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3