ethyl 4-{6-[4-(pyrrolidin-1-yl)benzoyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate

• ChemBase编号: 564891
• 分子式: C27H38N4O4
• 平均质量: 482.61502
• 单一同位素质量: 482.28930572
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(C(=O)c1ccc(N3CCCC3)cc1)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)C(=O)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C27H38N4O4/c1-2-35-26(34)31-15-9-21(10-16-31)28-24(32)23-19-27(23)11-17-30(18-12-27)25(33)20-5-7-22(8-6-20)29-13-3-4-14-29/h5-8,21,23H,2-4,9-19H2,1H3,(H,28,32)
• InChIKey: XQXPSDZFBJQNRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6-[4-(pyrrolidin-1-yl)benzoyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{6-[4-(pyrrolidin-1-yl)benzoyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate
• 别名: ethyl 4-[({6-[4-(1-pyrrolidinyl)benzoyl]-6-azaspiro[2.5]oct-1-yl}carbonyl)amino]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.393533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6224616
• LogD (pH = 7.4): 1.6279925
• Log P: 1.6280636
• 摩尔折射率: 135.3162 cm^3
• 极化性: 51.350838 Å^3
• 极化表面积: 82.19 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: 1.66
• LOG S: -7.27
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4