2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 671257
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S(=O)(=O)(N1CCN(C(=O)CC2c3c(CC2)cccc3)CC1)N1CCCC1
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)N1CCCC1)CC1CCc2c1cccc2
• InChI: InChI=1S/C19H27N3O3S/c23-19(15-17-8-7-16-5-1-2-6-18(16)17)20-11-13-22(14-12-20)26(24,25)21-9-3-4-10-21/h1-2,5-6,17H,3-4,7-15H2
• InChIKey: IEEBDUDLIQCQOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]ethanone
• 别名: 1-(2,3-dihydro-1H-inden-1-ylacetyl)-4-(1-pyrrolidinylsulfonyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9988338
• LogD (pH = 7.4): 0.9988348
• Log P: 0.9988348
• 摩尔折射率: 101.4012 cm^3
• 极化性: 40.063587 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.6
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2