methyl 7-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

• ChemBase编号: 734632
• 分子式: C20H22N2O4S
• 平均质量: 386.46468
• 单一同位素质量: 386.13002819
• SMILES: S(=O)(=O)(N1c2c(CCC1)cccc2)c1cc2CN(C(=O)OC)CCc2cc1
• Canonical SMILES: COC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C20H22N2O4S/c1-26-20(23)21-12-10-15-8-9-18(13-17(15)14-21)27(24,25)22-11-4-6-16-5-2-3-7-19(16)22/h2-3,5,7-9,13H,4,6,10-12,14H2,1H3
• InChIKey: VKFQNCPIVKMUPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• IUPAC传统名: methyl 7-(3,4-dihydro-2H-quinoline-1-sulfonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• 别名: methyl 7-(3,4-dihydroquinolin-1(2H)-ylsulfonyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.996515
• LogD (pH = 7.4): 2.996515
• Log P: 2.996515
• 摩尔折射率: 103.4446 cm^3
• 极化性: 40.36967 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: 2.2
• LOG S: -3.9
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2