N,N-diethyl-1-[(1s,4s)-4-(2,2-dimethyloxane-4-amido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 352061
• 分子式: C21H35N5O3
• 平均质量: 405.5343
• 单一同位素质量: 405.27399001
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)C2CC(OCC2)(C)C)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)C1CCOC(C1)(C)C)CC
• InChI: InChI=1S/C21H35N5O3/c1-5-25(6-2)20(28)18-14-26(24-23-18)17-9-7-16(8-10-17)22-19(27)15-11-12-29-21(3,4)13-15/h14-17H,5-13H2,1-4H3,(H,22,27)/t15?,16-,17+
• InChIKey: SPHKJVRNPYBRKN-ALOPSCKCSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[(1s,4s)-4-(2,2-dimethyloxane-4-amido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[(1s,4s)-4-(2,2-dimethyloxane-4-amido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]amino}cyclohexyl)-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.106557
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6603616
• LogD (pH = 7.4): 1.660363
• Log P: 1.660363
• 摩尔折射率: 122.9081 cm^3
• 极化性: 42.65753 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.41
• LOG S: -4.18
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4