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

• ChemBase编号: 507403
• 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)C3(CC3)C)CCc2cc1
• Canonical SMILES: COCC1CCCN1S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)C1(C)CC1
• InChI: InChI=1S/C20H28N2O4S/c1-20(8-9-20)19(23)21-11-7-15-5-6-18(12-16(15)13-21)27(24,25)22-10-3-4-17(22)14-26-2/h5-6,12,17H,3-4,7-11,13-14H2,1-2H3
• InChIKey: PYVZJAMQPJMRQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-2-(1-methylcyclopropanecarbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 7-[2-(methoxymethyl)pyrrolidin-1-ylsulfonyl]-2-(1-methylcyclopropanecarbonyl)-3,4-dihydro-1H-isoquinoline
• 别名: 7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-2-[(1-methylcyclopropyl)carbonyl]-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): 1.9892076
• LogD (pH = 7.4): 1.9892079
• Log P: 1.9892079
• 摩尔折射率: 104.2877 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: 1.82
• LOG S: -3.62
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4