N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 348472
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H29N5O/c27-21(22-15-18-9-6-13-25-12-5-4-10-20(18)25)19-16-26(24-23-19)14-11-17-7-2-1-3-8-17/h1-3,7-8,16,18,20H,4-6,9-15H2,(H,22,27)/t18-,20+/m0/s1
• InChIKey: JCWZTBPFANKSBM-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(1S*,9aR*)-octahydro-2H-quinolizin-1-ylmethyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.729319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3993125
• LogD (pH = 7.4): 1.0163046
• Log P: 2.932628
• 摩尔折射率: 118.2716 cm^3
• 极化性: 40.7065 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -4.32
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6