5-fluoro-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-1,3-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 829451
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: n1(c(c(c2c1ccc(c2)F)C)C(=O)NCC1CN(CC1)CCCOC)C
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)c1c(C)c2c(n1C)ccc(c2)F
• InChI: InChI=1S/C20H28FN3O2/c1-14-17-11-16(21)5-6-18(17)23(2)19(14)20(25)22-12-15-7-9-24(13-15)8-4-10-26-3/h5-6,11,15H,4,7-10,12-13H2,1-3H3,(H,22,25)
• InChIKey: GGGLVWPUUZUPSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-1,3-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: 5-fluoro-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-1,3-dimethylindole-2-carboxamide
• 别名: 5-fluoro-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-1,3-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.562057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3460379
• LogD (pH = 7.4): -0.07469447
• Log P: 2.0435038
• 摩尔折射率: 102.6296 cm^3
• 极化性: 39.608967 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.6
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 7