N-[(2-fluorophenyl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 714319
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1c(F)cccc1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C20H21FN4O2/c1-24-18-7-6-13(19(27)22-11-14-4-2-3-5-16(14)21)10-17(18)23-20(24)25-9-8-15(26)12-25/h2-7,10,15,26H,8-9,11-12H2,1H3,(H,22,27)/t15-/m0/s1
• InChIKey: ATIRBYKIDNWVQL-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: N-(2-fluorobenzyl)-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.35889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.314962
• LogD (pH = 7.4): 2.4725928
• Log P: 2.4750652
• 摩尔折射率: 101.4301 cm^3
• 极化性: 38.72136 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 1.85
• LOG S: -3.47
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4