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

• ChemBase编号: 493788
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: S(=O)(=O)(N1CC(CC1)N(C)C)c1cc2CN(C(=O)NCC)CCc2cc1
• Canonical SMILES: CCNC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCC(C1)N(C)C
• InChI: InChI=1S/C18H28N4O3S/c1-4-19-18(23)21-9-7-14-5-6-17(11-15(14)12-21)26(24,25)22-10-8-16(13-22)20(2)3/h5-6,11,16H,4,7-10,12-13H2,1-3H3,(H,19,23)
• InChIKey: XBVDDNYQRMESTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.518518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8922585
• LogD (pH = 7.4): -0.14770432
• Log P: 0.4485932
• 摩尔折射率: 103.0405 cm^3
• 极化性: 40.127495 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: 1.51
• LOG S: -3.26
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3