4-(3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}benzoyl)-1-methylpiperazin-2-one

• ChemBase编号: 441701
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: S(=O)(=O)(N1[C@H](CO)CCC1)c1cc(C(=O)N2CC(=O)N(CC2)C)ccc1
• Canonical SMILES: OC[C@@H]1CCCN1S(=O)(=O)c1cccc(c1)C(=O)N1CCN(C(=O)C1)C
• InChI: InChI=1S/C17H23N3O5S/c1-18-8-9-19(11-16(18)22)17(23)13-4-2-6-15(10-13)26(24,25)20-7-3-5-14(20)12-21/h2,4,6,10,14,21H,3,5,7-9,11-12H2,1H3/t14-/m0/s1
• InChIKey: VZQWIVXVQQXUAN-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}benzoyl)-1-methylpiperazin-2-one
• IUPAC传统名: 4-{3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-ylsulfonyl]benzoyl}-1-methylpiperazin-2-one
• 别名: 4-(3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}benzoyl)-1-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 15.063422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.95304847
• LogD (pH = 7.4): -0.95304847
• Log P: -0.95304847
• 摩尔折射率: 96.1158 cm^3
• 极化性: 37.33696 Å^3
• 极化表面积: 98.23 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: 1
• Log P: -1.57
• LOG S: -1.95
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 3