ethyl 4-{6-methoxy-3-oxo-4-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-1-yl}piperidine-1-carboxylate

• ChemBase编号: 865037
• 分子式: C21H36N4O5
• 平均质量: 424.53434
• 单一同位素质量: 424.26857027
• SMILES: N1(CC(=O)N(CC(C1)OC)CCCN1C(=O)CCC1)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CC(OC)CN(C(=O)C1)CCCN1CCCC1=O
• InChI: InChI=1S/C21H36N4O5/c1-3-30-21(28)23-12-7-17(8-13-23)25-15-18(29-2)14-24(20(27)16-25)11-5-10-22-9-4-6-19(22)26/h17-18H,3-16H2,1-2H3
• InChIKey: YMSVQMXSEACBRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6-methoxy-3-oxo-4-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-1-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{6-methoxy-3-oxo-4-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-1-yl}piperidine-1-carboxylate
• 别名: ethyl 4-{6-methoxy-3-oxo-4-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-1-yl}-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.949487
• LogD (pH = 7.4): -1.3719491
• Log P: -1.08787
• 摩尔折射率: 112.5785 cm^3
• 极化性: 43.83202 Å^3
• 极化表面积: 82.63 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: 0
• Log P: 1.5
• LOG S: -0.14
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 5