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

• ChemBase编号: 710174
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: S(=O)(=O)(N1c2c(CCC1)cccc2)c1cc2CN(C(=O)CN)CCc2cc1
• Canonical SMILES: NCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C20H23N3O3S/c21-13-20(24)22-11-9-15-7-8-18(12-17(15)14-22)27(25,26)23-10-3-5-16-4-1-2-6-19(16)23/h1-2,4,6-8,12H,3,5,9-11,13-14,21H2
• InChIKey: OWVOQTNVOHDTAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[7-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]ethan-1-one
• IUPAC传统名: 2-amino-1-[7-(3,4-dihydro-2H-quinoline-1-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• 别名: 2-[7-(3,4-dihydroquinolin-1(2H)-ylsulfonyl)-3,4-dihydroisoquinolin-2(1H)-yl]-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0345728
• LogD (pH = 7.4): 0.64955616
• Log P: 1.4530941
• 摩尔折射率: 105.1807 cm^3
• 极化性: 41.190556 Å^3
• 极化表面积: 83.71 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: 1
• Log P: 1.41
• LOG S: -3.21
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 2