N-tert-butyl-7-{[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 735420
• 分子式: C20H32N4O3S
• 平均质量: 408.55808
• 单一同位素质量: 408.2195119
• SMILES: S(=O)(=O)(N1CC(CC1)N(C)C)c1cc2CN(C(=O)NC(C)(C)C)CCc2cc1
• Canonical SMILES: CN(C1CCN(C1)S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)NC(C)(C)C)C
• InChI: InChI=1S/C20H32N4O3S/c1-20(2,3)21-19(25)23-10-8-15-6-7-18(12-16(15)13-23)28(26,27)24-11-9-17(14-24)22(4)5/h6-7,12,17H,8-11,13-14H2,1-5H3,(H,21,25)
• InChIKey: QOUOWROYDGVLCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-7-{[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-ylsulfonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N-(tert-butyl)-7-{[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl}-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.453388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.195107
• LogD (pH = 7.4): 0.54944736
• Log P: 1.1457449
• 摩尔折射率: 112.0975 cm^3
• 极化性: 43.801285 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -4.06
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3