2-(3-phenylpyrrolidin-1-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide

• ChemBase编号: 773290
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1(cnnc1)[C@@H]1CC[C@@H](NC(=O)CN2CC(CC2)c2ccccc2)CC1
• Canonical SMILES: O=C(N[C@@H]1CC[C@H](CC1)n1cnnc1)CN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C20H27N5O/c26-20(13-24-11-10-17(12-24)16-4-2-1-3-5-16)23-18-6-8-19(9-7-18)25-14-21-22-15-25/h1-5,14-15,17-19H,6-13H2,(H,23,26)/t17?,18-,19-
• InChIKey: WGPOZKXRCGQRCU-YIQCUVMYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-phenylpyrrolidin-1-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide
• IUPAC传统名: 2-(3-phenylpyrrolidin-1-yl)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]acetamide
• 别名: 2-(3-phenylpyrrolidin-1-yl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.27
• 极化表面积: 63.05 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.383446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3104664
• LogD (pH = 7.4): 0.43587717
• Log P: 1.0385897
• 摩尔折射率: 103.4473 cm^3
• 极化性: 39.07466 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5