methyl 2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}piperidine-1-carboxylate

• ChemBase编号: 527085
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: N1(C(C(=O)N2CCC3(CN(C(=O)C3)CC)CC2)CCCC1)C(=O)OC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)C1CCCCN1C(=O)OC
• InChI: InChI=1S/C18H29N3O4/c1-3-19-13-18(12-15(19)22)7-10-20(11-8-18)16(23)14-6-4-5-9-21(14)17(24)25-2/h14H,3-13H2,1-2H3
• InChIKey: QKJMHUNIGFDEHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}piperidine-1-carboxylate
• IUPAC传统名: methyl 2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}piperidine-1-carboxylate
• 别名: methyl 2-[(2-ethyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 18.988111
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.013852579
• LogD (pH = 7.4): 0.013852814
• Log P: 0.013852817
• 摩尔折射率: 92.7801 cm^3
• 极化性: 36.079884 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.41
• LOG S: -2.11
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3