ethyl 4-{6-[2-(phenylsulfanyl)acetyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate

• ChemBase编号: 675124
• 分子式: C24H33N3O4S
• 平均质量: 459.60152
• 单一同位素质量: 459.21917755
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(C(=O)CSc1ccccc1)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)C(=O)CSc1ccccc1
• InChI: InChI=1S/C24H33N3O4S/c1-2-31-23(30)27-12-8-18(9-13-27)25-22(29)20-16-24(20)10-14-26(15-11-24)21(28)17-32-19-6-4-3-5-7-19/h3-7,18,20H,2,8-17H2,1H3,(H,25,29)
• InChIKey: OWNDCAHRIYHXJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6-[2-(phenylsulfanyl)acetyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{6-[2-(phenylsulfanyl)acetyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate
• 别名: ethyl 4-[({6-[(phenylthio)acetyl]-6-azaspiro[2.5]oct-1-yl}carbonyl)amino]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.420913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2515047
• LogD (pH = 7.4): 1.2515059
• Log P: 1.2515059
• 摩尔折射率: 125.0815 cm^3
• 极化性: 48.676853 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -5.7
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5