4-benzyl-6-hydroxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase编号: 615134
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CN(CC(C1)O)Cc1ccccc1)CCCN1C(=O)CCC1
• Canonical SMILES: OC1CN(Cc2ccccc2)CC(=O)N(C1)CCCN1CCCC1=O
• InChI: InChI=1S/C19H27N3O3/c23-17-13-20(12-16-6-2-1-3-7-16)15-19(25)22(14-17)11-5-10-21-9-4-8-18(21)24/h1-3,6-7,17,23H,4-5,8-15H2
• InChIKey: WKLRBPJNORBNJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-6-hydroxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC传统名: 4-benzyl-6-hydroxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• 别名: 4-benzyl-6-hydroxy-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.495854
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8231547
• LogD (pH = 7.4): -0.40636274
• Log P: -0.23632291
• 摩尔折射率: 96.3454 cm^3
• 极化性: 37.378067 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: 0.16
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6