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

• ChemBase编号: 705168
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: C1(C2(C1)CCCC2)C(=O)N[C@H]1CC[C@H](n2cnnc2)CC1
• Canonical SMILES: O=C(C1CC21CCCC2)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C16H24N4O/c21-15(14-9-16(14)7-1-2-8-16)19-12-3-5-13(6-4-12)20-10-17-18-11-20/h10-14H,1-9H2,(H,19,21)/t12-,13-,14?
• InChIKey: NIYWQNUQGCVNDK-QSPIWVMWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]spiro[2.4]heptane-1-carboxamide
• IUPAC传统名: N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]spiro[2.4]heptane-1-carboxamide
• 别名: 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: 15.474833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0345277
• LogD (pH = 7.4): 1.0347875
• Log P: 1.0347909
• 摩尔折射率: 81.7334 cm^3
• 极化性: 30.997118 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.19
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3