7-fluoro-N,3-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 828152
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1[nH]c2c(c1C)cccc2F)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C22H24FN3O/c1-15-18-9-6-10-19(23)21(18)24-20(15)22(27)25(2)13-16-11-12-26(14-16)17-7-4-3-5-8-17/h3-10,16,24H,11-14H2,1-2H3
• InChIKey: JJRPBDMJSQUSDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N,3-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: 7-fluoro-N,3-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-indole-2-carboxamide
• 别名: 7-fluoro-N,3-dimethyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.838126
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.770126
• LogD (pH = 7.4): 3.9193487
• Log P: 3.92164
• 摩尔折射率: 107.2192 cm^3
• 极化性: 40.8481 Å^3
• 极化表面积: 39.34 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: 1
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.84
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4