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

• ChemBase编号: 751962
• 分子式: C19H28N2O5S
• 平均质量: 396.50102
• 单一同位素质量: 396.17189301
• SMILES: S(=O)(=O)(N1C(COC)CCC1)c1cc2CN(C(=O)OCCC)CCc2cc1
• Canonical SMILES: CCCOC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCC1COC
• InChI: InChI=1S/C19H28N2O5S/c1-3-11-26-19(22)20-10-8-15-6-7-18(12-16(15)13-20)27(23,24)21-9-4-5-17(21)14-25-2/h6-7,12,17H,3-5,8-11,13-14H2,1-2H3
• InChIKey: KWLCJNDQEBRETD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1520188
• LogD (pH = 7.4): 2.1520188
• Log P: 2.1520188
• 摩尔折射率: 103.2837 cm^3
• 极化性: 40.722214 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.87
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6