3,4,4-trimethyl-1-[4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)benzoyl]pyrrolidin-3-ol

• ChemBase编号: 531709
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: N1(C(=O)c2ccc(CN3Cc4c(CC3)cccc4)cc2)CC(C(C1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)(C)O)c1ccc(cc1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H30N2O2/c1-23(2)16-26(17-24(23,3)28)22(27)20-10-8-18(9-11-20)14-25-13-12-19-6-4-5-7-21(19)15-25/h4-11,28H,12-17H2,1-3H3
• InChIKey: ZXXWKHLEIXNSNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,4-trimethyl-1-[4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)benzoyl]pyrrolidin-3-ol
• IUPAC传统名: 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]-3,4,4-trimethylpyrrolidin-3-ol
• 别名: 1-[4-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)benzoyl]-3,4,4-trimethylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.157428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0160056
• LogD (pH = 7.4): 2.780634
• Log P: 3.4873483
• 摩尔折射率: 113.6511 cm^3
• 极化性: 43.62519 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.8
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3