6-(benzyloxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-{spiro[2.5]octane-1-carbonyl}-1,4-diazepan-2-one

• ChemBase编号: 539293
• 分子式: C28H39N3O4
• 平均质量: 481.62696
• 单一同位素质量: 481.29405674
• SMILES: C1(C(=O)N2CC(=O)N(CC(C2)OCc2ccccc2)CCCN2C(=O)CCC2)C2(C1)CCCCC2
• Canonical SMILES: O=C1CN(CC(CN1CCCN1CCCC1=O)OCc1ccccc1)C(=O)C1CC21CCCCC2
• InChI: InChI=1S/C28H39N3O4/c32-25-11-7-14-29(25)15-8-16-30-18-23(35-21-22-9-3-1-4-10-22)19-31(20-26(30)33)27(34)24-17-28(24)12-5-2-6-13-28/h1,3-4,9-10,23-24H,2,5-8,11-21H2
• InChIKey: BTQGKXBNVPJVCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-{spiro[2.5]octane-1-carbonyl}-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-{spiro[2.5]octane-1-carbonyl}-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-4-(spiro[2.5]oct-1-ylcarbonyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.447876
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8705393
• LogD (pH = 7.4): 1.8705405
• Log P: 1.8705405
• 摩尔折射率: 133.7915 cm^3
• 极化性: 52.25172 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.44
• LOG S: -3.02
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 8