N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-5-methoxy-1H-indole-2-carboxamide

• ChemBase编号: 586896
• 分子式: C15H18FN3O2
• 平均质量: 291.3207232
• 单一同位素质量: 291.13830505
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)NC[C@H]1NC[C@H](C1)F
• InChI: InChI=1S/C15H18FN3O2/c1-21-12-2-3-13-9(4-12)5-14(19-13)15(20)18-8-11-6-10(16)7-17-11/h2-5,10-11,17,19H,6-8H2,1H3,(H,18,20)/t10-,11-/m0/s1
• InChIKey: CPIOKJBTTIUPSN-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-5-methoxy-1H-indole-2-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-5-methoxy-1H-indole-2-carboxamide
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-5-methoxy-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.69619
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.2500858
• LogD (pH = 7.4): -0.7303137
• Log P: 0.7532093
• 摩尔折射率: 77.0217 cm^3
• 极化性: 30.580568 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.6
• LOG S: -2.69
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4