3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(1-methyl-1H-1,3-benzodiazol-2-yl)benzamide

• ChemBase编号: 743849
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(nc2c(n1C)cccc2)NC(=O)c1cc(CN2C[C@H](CC2)O)ccc1
• Canonical SMILES: O[C@H]1CCN(C1)Cc1cccc(c1)C(=O)Nc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H22N4O2/c1-23-18-8-3-2-7-17(18)21-20(23)22-19(26)15-6-4-5-14(11-15)12-24-10-9-16(25)13-24/h2-8,11,16,25H,9-10,12-13H2,1H3,(H,21,22,26)/t16-/m0/s1
• InChIKey: LBUIOVIKAFEOLM-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(1-methyl-1H-1,3-benzodiazol-2-yl)benzamide
• IUPAC传统名: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(1-methyl-1,3-benzodiazol-2-yl)benzamide
• 别名: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(1-methyl-1H-benzimidazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.247845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13351451
• LogD (pH = 7.4): 1.8752025
• Log P: 2.4588115
• 摩尔折射率: 102.2736 cm^3
• 极化性: 39.64628 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: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.0
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4