2-(oxolane-2-carbonyl)-8-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 461598
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: S(=O)(=O)(c1c2CN(C(=O)C3OCCC3)CCc2ccc1)N1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(ccc2)S(=O)(=O)N1CCCC1)C1CCCO1
• InChI: InChI=1S/C18H24N2O4S/c21-18(16-6-4-12-24-16)19-11-8-14-5-3-7-17(15(14)13-19)25(22,23)20-9-1-2-10-20/h3,5,7,16H,1-2,4,6,8-13H2
• InChIKey: PRPBYPVFEBETOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolane-2-carbonyl)-8-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(oxolane-2-carbonyl)-8-(pyrrolidine-1-sulfonyl)-3,4-dihydro-1H-isoquinoline
• 别名: 8-(pyrrolidin-1-ylsulfonyl)-2-(tetrahydrofuran-2-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 19.905493
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.084238
• LogD (pH = 7.4): 1.084238
• Log P: 1.084238
• 摩尔折射率: 95.4135 cm^3
• 极化性: 37.448494 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.64
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2