2-cyclopentyl-2-phenyl-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]acetamide

• ChemBase编号: 757340
• 分子式: C26H35N5O2
• 平均质量: 449.5884
• 单一同位素质量: 449.27907539
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)C(c2ccccc2)C2CCCC2)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)C(c1ccccc1)C1CCCC1)N1CCCC1
• InChI: InChI=1S/C26H35N5O2/c32-25(24(20-10-4-5-11-20)19-8-2-1-3-9-19)27-21-12-14-22(15-13-21)31-18-23(28-29-31)26(33)30-16-6-7-17-30/h1-3,8-9,18,20-22,24H,4-7,10-17H2,(H,27,32)/t21-,22+,24?
• InChIKey: ABTNBVQGJXTEAS-RIKCKFAHSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-2-phenyl-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]acetamide
• IUPAC传统名: 2-cyclopentyl-2-phenyl-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]cyclohexyl]acetamide
• 别名: 2-cyclopentyl-2-phenyl-N-{cis-4-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl}acetamide

理论计算性质

JChem

• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.163075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7687113
• LogD (pH = 7.4): 3.7687123
• Log P: 3.7687123
• 摩尔折射率: 138.99 cm^3
• 极化性: 48.94871 Å^3

Provided by Chembridge

• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -6.38