(1R)-1-[(4-methoxyphenyl)methyl]-2-(1H-1,2,3-triazole-5-carbonyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline

• ChemBase编号: 446041
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)c2[nH]nnc2)[C@@H](C2=C(CC1)CCCC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1C2=C(CCCC2)CCN1C(=O)c1cnn[nH]1
• InChI: InChI=1S/C20H24N4O2/c1-26-16-8-6-14(7-9-16)12-19-17-5-3-2-4-15(17)10-11-24(19)20(25)18-13-21-23-22-18/h6-9,13,19H,2-5,10-12H2,1H3,(H,21,22,23)/t19-/m1/s1
• InChIKey: VZQZBCVKSORGHG-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-1-[(4-methoxyphenyl)methyl]-2-(1H-1,2,3-triazole-5-carbonyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline
• IUPAC传统名: (1R)-1-[(4-methoxyphenyl)methyl]-2-(3H-1,2,3-triazole-4-carbonyl)-3,4,5,6,7,8-hexahydro-1H-isoquinoline
• 别名: (1R)-1-(4-methoxybenzyl)-2-(1H-1,2,3-triazol-5-ylcarbonyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 6.1231046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4960027
• LogD (pH = 7.4): 1.4521071
• Log P: 2.5862637
• 摩尔折射率: 101.4211 cm^3
• 极化性: 37.933033 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.18
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4