1-[3-(4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl)phenyl]pyrrolidin-2-one

• ChemBase编号: 571842
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C18H23N3O4/c1-13(22)19-8-9-20(12-16(23)11-19)18(25)14-4-2-5-15(10-14)21-7-3-6-17(21)24/h2,4-5,10,16,23H,3,6-9,11-12H2,1H3
• InChIKey: VFICBNBDLGHCFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl)phenyl]pyrrolidin-2-one
• IUPAC传统名: 1-[3-(4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl)phenyl]pyrrolidin-2-one
• 别名: 1-{3-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)carbonyl]phenyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.477723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.95630354
• LogD (pH = 7.4): -0.9563034
• Log P: -0.95630336
• 摩尔折射率: 92.0878 cm^3
• 极化性: 35.04182 Å^3
• 极化表面积: 81.16 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: 4
• 质子供体: 1
• Log P: -1.7
• LOG S: -1.58
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 2