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

• ChemBase编号: 730926
• 分子式: C22H26N2O4S
• 平均质量: 414.51784
• 单一同位素质量: 414.16132832
• SMILES: S(=O)(=O)(N1c2c(CCC1)cccc2)c1cc2CN(C(=O)OCCC)CCc2cc1
• Canonical SMILES: CCCOC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C22H26N2O4S/c1-2-14-28-22(25)23-13-11-17-9-10-20(15-19(17)16-23)29(26,27)24-12-5-7-18-6-3-4-8-21(18)24/h3-4,6,8-10,15H,2,5,7,11-14,16H2,1H3
• InChIKey: GIAJJFUJXYPMAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 7-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• IUPAC传统名: propyl 7-(3,4-dihydro-2H-quinoline-1-sulfonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• 别名: propyl 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): 3.8758454
• LogD (pH = 7.4): 3.8758454
• Log P: 3.8758454
• 摩尔折射率: 112.7172 cm^3
• 极化性: 44.0449 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: 3.26
• LOG S: -5.01
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4