2-[1-(pyrrolidin-1-yl)cyclohexanecarbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 567403
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)C2(N3CCCC3)CCCCC2)Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(C1(CCCCC1)N1CCCC1)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C20H28N2O2/c23-18-15-21(14-16-8-2-3-9-17(16)18)19(24)20(10-4-1-5-11-20)22-12-6-7-13-22/h2-3,8-9,18,23H,1,4-7,10-15H2
• InChIKey: JHZDXWHALFTYNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(pyrrolidin-1-yl)cyclohexanecarbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-[1-(pyrrolidin-1-yl)cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-[(1-pyrrolidin-1-ylcyclohexyl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.03458
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6276812
• LogD (pH = 7.4): 0.952352
• Log P: 2.587143
• 摩尔折射率: 95.413 cm^3
• 极化性: 37.26882 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.01
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2