N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3,5-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 509772
• 分子式: C16H20FN3O
• 平均质量: 289.3479032
• 单一同位素质量: 289.1590405
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C16H20FN3O/c1-9-3-4-14-13(5-9)10(2)15(20-14)16(21)19-8-12-6-11(17)7-18-12/h3-5,11-12,18,20H,6-8H2,1-2H3,(H,19,21)/t11-,12-/m0/s1
• InChIKey: MNQKPYYHFVOGBK-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3,5-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3,5-dimethyl-1H-indole-2-carboxamide
• 别名: N-{[(2S,4S)-4-fluoro-2-pyrrolidinyl]methyl}-3,5-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.785694
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -1.0655718
• LogD (pH = 7.4): 0.45420218
• Log P: 1.9377234
• 摩尔折射率: 80.6409 cm^3
• 极化性: 31.579184 Å^3

Provided by Chembridge

• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 3
• Log P: 2.61
• LOG S: -3.54