ethyl 4-[6-(cyclohex-3-en-1-ylmethyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate

• ChemBase编号: 377746
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(CC1CC=CCC1)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)CC1CCC=CC1
• InChI: InChI=1S/C23H37N3O3/c1-2-29-22(28)26-12-8-19(9-13-26)24-21(27)20-16-23(20)10-14-25(15-11-23)17-18-6-4-3-5-7-18/h3-4,18-20H,2,5-17H2,1H3,(H,24,27)
• InChIKey: RRTYXIISTKYERG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[6-(cyclohex-3-en-1-ylmethyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[6-(cyclohex-3-en-1-ylmethyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate
• 别名: ethyl 4-({[6-(3-cyclohexen-1-ylmethyl)-6-azaspiro[2.5]oct-1-yl]carbonyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.669704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6821841
• LogD (pH = 7.4): -0.84690845
• Log P: 1.7855151
• 摩尔折射率: 115.2665 cm^3
• 极化性: 44.573402 Å^3
• 极化表面积: 61.88 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: 2.12
• LOG S: -4.88
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4