4-(7-{[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-oxobutanamide

• ChemBase编号: 499733
• 分子式: C19H28N4O4S
• 平均质量: 408.51502
• 单一同位素质量: 408.1831264
• SMILES: S(=O)(=O)(N1CC(CC1)N(C)C)c1cc2CN(C(=O)CCC(=O)N)CCc2cc1
• Canonical SMILES: NC(=O)CCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCC(C1)N(C)C
• InChI: InChI=1S/C19H28N4O4S/c1-21(2)16-8-10-23(13-16)28(26,27)17-4-3-14-7-9-22(12-15(14)11-17)19(25)6-5-18(20)24/h3-4,11,16H,5-10,12-13H2,1-2H3,(H2,20,24)
• InChIKey: JIDQDYJLDBOYJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-{[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-oxobutanamide
• IUPAC传统名: 4-{7-[3-(dimethylamino)pyrrolidin-1-ylsulfonyl]-3,4-dihydro-1H-isoquinolin-2-yl}-4-oxobutanamide
• 别名: 4-[7-{[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl}-3,4-dihydroisoquinolin-2(1H)-yl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.476266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1212769
• LogD (pH = 7.4): -1.3767227
• Log P: -0.78042513
• 摩尔折射率: 107.434 cm^3
• 极化性: 42.06814 Å^3
• 极化表面积: 104.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.24
• LOG S: -3.28
• 极化表面积: 104.02 Å^2
• 可自由旋转的化学键: 5