N-cyclopropyl-1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 438441
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(nnn(c1)C1CCN(CC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C)NC1CC1
• InChI: InChI=1S/C21H31N5O/c1-21(2)15-4-3-14(18(21)11-15)12-25-9-7-17(8-10-25)26-13-19(23-24-26)20(27)22-16-5-6-16/h3,13,15-18H,4-12H2,1-2H3,(H,22,27)/t15-,18-/m0/s1
• InChIKey: HFVGEZZTAOSZMT-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-piperidinyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.837205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.28634
• LogD (pH = 7.4): 0.18837689
• Log P: 2.0122347
• 摩尔折射率: 117.8195 cm^3
• 极化性: 40.5437 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -4.83
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5