N-{2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethyl}-1-cyclohexyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 383367
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H33N5O/c26-20(18-15-25(23-22-18)17-8-2-1-3-9-17)21-12-11-16-7-6-14-24-13-5-4-10-19(16)24/h15-17,19H,1-14H2,(H,21,26)/t16-,19+/m0/s1
• InChIKey: PBGACJYEYPTKPA-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethyl}-1-cyclohexyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethyl}-1-cyclohexyl-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-N-{2-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.732408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33212104
• LogD (pH = 7.4): 0.62699646
• Log P: 3.0202668
• 摩尔折射率: 114.618 cm^3
• 极化性: 39.672512 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: 2.7
• LOG S: -4.64
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5