2-cyclopropyl-1-[7-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]ethan-1-one

• ChemBase编号: 763831
• 分子式: C23H26N2O3S
• 平均质量: 410.52914
• 单一同位素质量: 410.1664137
• SMILES: S(=O)(=O)(N1c2c(CCC1)cccc2)c1cc2CN(C(=O)CC3CC3)CCc2cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCc2c1cccc2)CC1CC1
• InChI: InChI=1S/C23H26N2O3S/c26-23(14-17-7-8-17)24-13-11-18-9-10-21(15-20(18)16-24)29(27,28)25-12-3-5-19-4-1-2-6-22(19)25/h1-2,4,6,9-10,15,17H,3,5,7-8,11-14,16H2
• InChIKey: IAOHWLZEKFIFPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-1-[7-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]ethan-1-one
• IUPAC传统名: 2-cyclopropyl-1-[7-(3,4-dihydro-2H-quinoline-1-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• 别名: 1-{[2-(cyclopropylacetyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfonyl}-1,2,3,4-tetrahydroquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3456216
• LogD (pH = 7.4): 3.3456216
• Log P: 3.3456216
• 摩尔折射率: 113.7953 cm^3
• 极化性: 44.45622 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.75
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3