2-cyclobutanecarbonyl-7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 673407
• 分子式: C20H28N2O4S
• 平均质量: 392.51232
• 单一同位素质量: 392.17697839
• SMILES: S(=O)(=O)(N1C(COC)CCC1)c1cc2CN(C(=O)C3CCC3)CCc2cc1
• Canonical SMILES: COCC1CCCN1S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)C1CCC1
• InChI: InChI=1S/C20H28N2O4S/c1-26-14-18-6-3-10-22(18)27(24,25)19-8-7-15-9-11-21(13-17(15)12-19)20(23)16-4-2-5-16/h7-8,12,16,18H,2-6,9-11,13-14H2,1H3
• InChIKey: SREBRXGLWIOSNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutanecarbonyl-7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-cyclobutanecarbonyl-7-[2-(methoxymethyl)pyrrolidin-1-ylsulfonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-(cyclobutylcarbonyl)-7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8777621
• LogD (pH = 7.4): 1.8777622
• Log P: 1.8777622
• 摩尔折射率: 104.3877 cm^3
• 极化性: 41.117134 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 1.84
• LOG S: -3.63
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4