ethyl 4-[(1-cycloheptyl-5-oxopyrrolidin-3-yl)amino]piperidine-1-carboxylate

• ChemBase编号: 444565
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: N1(C(=O)CC(C1)NC1CCN(C(=O)OCC)CC1)C1CCCCCC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C19H33N3O3/c1-2-25-19(24)21-11-9-15(10-12-21)20-16-13-18(23)22(14-16)17-7-5-3-4-6-8-17/h15-17,20H,2-14H2,1H3
• InChIKey: SJFQMQZJHZZEBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(1-cycloheptyl-5-oxopyrrolidin-3-yl)amino]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[(1-cycloheptyl-5-oxopyrrolidin-3-yl)amino]piperidine-1-carboxylate
• 别名: ethyl 4-[(1-cycloheptyl-5-oxo-3-pyrrolidinyl)amino]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6110809
• LogD (pH = 7.4): -0.35948443
• Log P: 1.524408
• 摩尔折射率: 96.5039 cm^3
• 极化性: 38.18652 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -3.56
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3