4-[3-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl]-1-methylpiperazin-2-one

• ChemBase编号: 633390
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: S(=O)(=O)(N1CC(=O)N(CC1)C)c1cc(C(=O)N2CC(CC2)OC)ccc1
• Canonical SMILES: COC1CCN(C1)C(=O)c1cccc(c1)S(=O)(=O)N1CCN(C(=O)C1)C
• InChI: InChI=1S/C17H23N3O5S/c1-18-8-9-20(12-16(18)21)26(23,24)15-5-3-4-13(10-15)17(22)19-7-6-14(11-19)25-2/h3-5,10,14H,6-9,11-12H2,1-2H3
• InChIKey: HCRPEQZQQWQVPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl]-1-methylpiperazin-2-one
• IUPAC传统名: 4-[3-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl]-1-methylpiperazin-2-one
• 别名: 4-({3-[(3-methoxypyrrolidin-1-yl)carbonyl]phenyl}sulfonyl)-1-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 17.087997
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8272847
• LogD (pH = 7.4): -0.82728463
• Log P: -0.82728463
• 摩尔折射率: 96.2224 cm^3
• 极化性: 37.40581 Å^3
• 极化表面积: 87.23 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: 5
• 质子供体: 0
• Log P: -1.28
• LOG S: -2.2
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 3