(2-{7-[methyl(propan-2-yl)sulfamoyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}-2-oxoethyl)urea

• ChemBase编号: 521140
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: S(=O)(=O)(N(C(C)C)C)c1cc2CN(C(=O)CNC(=O)N)CCc2cc1
• Canonical SMILES: CC(N(S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)CNC(=O)N)C)C
• InChI: InChI=1S/C16H24N4O4S/c1-11(2)19(3)25(23,24)14-5-4-12-6-7-20(10-13(12)8-14)15(21)9-18-16(17)22/h4-5,8,11H,6-7,9-10H2,1-3H3,(H3,17,18,22)
• InChIKey: XSYDPRGJCRIXHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{7-[methyl(propan-2-yl)sulfamoyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}-2-oxoethyl)urea
• IUPAC传统名: 2-{7-[isopropyl(methyl)sulfamoyl]-3,4-dihydro-1H-isoquinolin-2-yl}-2-oxoethylurea
• 别名: 2-[N-(aminocarbonyl)glycyl]-N-isopropyl-N-methyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

Provided by Chembridge

• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.21

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.011606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.43063748
• LogD (pH = 7.4): -0.43063754
• Log P: -0.43063748
• 摩尔折射率: 94.7804 cm^3
• 极化性: 36.913082 Å^3
• 极化表面积: 112.81 Å^2