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

• ChemBase编号: 377568
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(nnn(c1)C1CCN(CC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C20H31N5O2/c1-20(2)15-4-3-14(17(20)11-15)12-24-8-5-16(6-9-24)25-13-18(22-23-25)19(27)21-7-10-26/h3,13,15-17,26H,4-12H2,1-2H3,(H,21,27)/t15-,17-/m0/s1
• InChIKey: KWMGIYPVNCQWFE-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.6970625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.442023
• LogD (pH = 7.4): -0.96733737
• Log P: 0.8565682
• 摩尔折射率: 116.9006 cm^3
• 极化性: 40.063866 Å^3
• 极化表面积: 83.28 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: 2
• Log P: 1.38
• LOG S: -3.85
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6