methyl 4-({6-hydroxy-3-oxo-4-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-1-yl}methyl)benzoate

• ChemBase编号: 594666
• 分子式: C21H29N3O5
• 平均质量: 403.47206
• 单一同位素质量: 403.21072104
• SMILES: N1(C(=O)CN(CC(C1)O)Cc1ccc(C(=O)OC)cc1)CCCN1C(=O)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CC(O)CN(C(=O)C1)CCCN1CCCC1=O
• InChI: InChI=1S/C21H29N3O5/c1-29-21(28)17-7-5-16(6-8-17)12-22-13-18(25)14-24(20(27)15-22)11-3-10-23-9-2-4-19(23)26/h5-8,18,25H,2-4,9-15H2,1H3
• InChIKey: DWBBNCKXLUPOKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.495854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3433187
• LogD (pH = 7.4): -0.29366672
• Log P: -0.23284595
• 摩尔折射率: 108.3707 cm^3
• 极化性: 41.834183 Å^3
• 极化表面积: 90.39 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: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: -0.36
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 7