(4aS,8aR)-2-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-decahydroisoquinoline

• ChemBase编号: 601875
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C19H23ClN4O/c20-17-8-4-3-7-16(17)12-24-13-18(21-22-24)19(25)23-10-9-14-5-1-2-6-15(14)11-23/h3-4,7-8,13-15H,1-2,5-6,9-12H2/t14-,15-/m0/s1
• InChIKey: LDJUGNKZGVWUDN-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-2-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-decahydroisoquinoline
• IUPAC传统名: (4aS,8aR)-2-{1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-octahydro-1H-isoquinoline
• 别名: (4aS*,8aR*)-2-{[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.96036
• LogD (pH = 7.4): 3.96036
• Log P: 3.96036
• 摩尔折射率: 109.7976 cm^3
• 极化性: 37.458214 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.71
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3