1-phenyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]spiro[2.4]heptane-1-carboxamide

• ChemBase编号: 424205
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C1(C2(C1)CCCC2)(C(=O)N[C@@H]1CC[C@@H](n2cnnc2)CC1)c1ccccc1
• Canonical SMILES: O=C(C1(CC21CCCC2)c1ccccc1)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C22H28N4O/c27-20(25-18-8-10-19(11-9-18)26-15-23-24-16-26)22(17-6-2-1-3-7-17)14-21(22)12-4-5-13-21/h1-3,6-7,15-16,18-19H,4-5,8-14H2,(H,25,27)/t18-,19-,22?
• InChIKey: CVJIRQFPVBUWHU-DDDLIOIYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]spiro[2.4]heptane-1-carboxamide
• IUPAC传统名: 1-phenyl-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]spiro[2.4]heptane-1-carboxamide
• 别名: 1-phenyl-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]spiro[2.4]heptane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.398323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7243462
• LogD (pH = 7.4): 2.7246058
• Log P: 2.7246091
• 摩尔折射率: 106.3294 cm^3
• 极化性: 40.577404 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.13
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4