3-(1H-1,3-benzodiazol-2-yl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide

• ChemBase编号: 476369
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(nc2c([nH]1)cccc2)c1cc(C(=O)N[C@@H]2C[C@H](N(C2)C)CO)ccc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1cccc(c1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H22N4O2/c1-24-11-15(10-16(24)12-25)21-20(26)14-6-4-5-13(9-14)19-22-17-7-2-3-8-18(17)23-19/h2-9,15-16,25H,10-12H2,1H3,(H,21,26)(H,22,23)/t15-,16+/m1/s1
• InChIKey: JPEHFUDVFOUYMD-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-2-yl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide
• IUPAC传统名: 3-(1H-1,3-benzodiazol-2-yl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide
• 别名: 3-(1H-benzimidazol-2-yl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 11.459214
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.74322706
• LogD (pH = 7.4): 1.1246799
• Log P: 1.6951021
• 摩尔折射率: 110.5934 cm^3
• 极化性: 40.224346 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: 2.37
• LOG S: -3.78
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4