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

• ChemBase编号: 820117
• 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)NCc1cc(F)ccc1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C20H21FN4O2/c1-24-18-6-5-14(19(27)22-11-13-3-2-4-15(21)9-13)10-17(18)23-20(24)25-8-7-16(26)12-25/h2-6,9-10,16,26H,7-8,11-12H2,1H3,(H,22,27)/t16-/m0/s1
• InChIKey: YVRWWZYNQFYTFX-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4068575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3149433
• LogD (pH = 7.4): 2.4725926
• Log P: 2.4750652
• 摩尔折射率: 101.4301 cm^3
• 极化性: 38.72149 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