4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(6-methyl-1H-1,3-benzodiazol-7-yl)benzamide

• ChemBase编号: 654695
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(NC(=O)c2ccc(CN3C[C@H](CC3)O)cc2)c2[nH]cnc2ccc1C
• Canonical SMILES: O[C@H]1CCN(C1)Cc1ccc(cc1)C(=O)Nc1c(C)ccc2c1[nH]cn2
• InChI: InChI=1S/C20H22N4O2/c1-13-2-7-17-19(22-12-21-17)18(13)23-20(26)15-5-3-14(4-6-15)10-24-9-8-16(25)11-24/h2-7,12,16,25H,8-11H2,1H3,(H,21,22)(H,23,26)/t16-/m0/s1
• InChIKey: QVNMRBPKEMBOBR-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(6-methyl-1H-1,3-benzodiazol-7-yl)benzamide
• IUPAC传统名: 4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(5-methyl-3H-1,3-benzodiazol-4-yl)benzamide
• 别名: 4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(6-methyl-1H-benzimidazol-7-yl)benzamide

理论计算性质

JChem

• Acid pKa: 11.742321
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3350711
• LogD (pH = 7.4): 0.9378803
• Log P: 2.0643067
• 摩尔折射率: 102.9448 cm^3
• 极化性: 39.645157 Å^3
• 极化表面积: 81.25 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: 3
• Log P: 1.76
• LOG S: -3.26
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4