(5S)-5-{7-[(4-methylpiperazin-1-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-2-carbonyl}pyrrolidin-2-one

• ChemBase编号: 699592
• 分子式: C19H26N4O4S
• 平均质量: 406.49914
• 单一同位素质量: 406.16747633
• SMILES: S(=O)(=O)(N1CCN(CC1)C)c1cc2CN(C(=O)[C@H]3NC(=O)CC3)CCc2cc1
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C19H26N4O4S/c1-21-8-10-23(11-9-21)28(26,27)16-3-2-14-6-7-22(13-15(14)12-16)19(25)17-4-5-18(24)20-17/h2-3,12,17H,4-11,13H2,1H3,(H,20,24)/t17-/m0/s1
• InChIKey: NVDNRGUHNQCNLB-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-{7-[(4-methylpiperazin-1-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-2-carbonyl}pyrrolidin-2-one
• IUPAC传统名: (5S)-5-[7-(4-methylpiperazin-1-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidin-2-one
• 别名: (5S)-5-{[7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 10.5944805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2140951
• LogD (pH = 7.4): -0.6021414
• Log P: -0.58439606
• 摩尔折射率: 105.627 cm^3
• 极化性: 41.351246 Å^3
• 极化表面积: 90.03 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: 5
• 质子供体: 1
• Log P: -1.15
• LOG S: -2.49
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 2