N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]adamantane-1-carboxamide

• ChemBase编号: 397460
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)C23CC4CC(C2)CC(C3)C4)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(C12CC3CC(C2)CC(C1)C3)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C24H35N5O2/c30-22(28-7-1-2-8-28)21-15-29(27-26-21)20-5-3-19(4-6-20)25-23(31)24-12-16-9-17(13-24)11-18(10-16)14-24/h15-20H,1-14H2,(H,25,31)/t16?,17?,18?,19-,20+,24?
• InChIKey: IUEXQQCZWDCQJJ-QOTPVNDFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.122811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8374956
• LogD (pH = 7.4): 2.837509
• Log P: 2.8375092
• 摩尔折射率: 128.8888 cm^3
• 极化性: 45.286625 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -5.36
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4