6-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 433547
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: C12(C(C1)C(=O)NCCc1ncccc1)CCN(C(=O)C1C3(OC(=O)C1)CCCCC3)CC2
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)N1CCC2(CC1)CC2C(=O)NCCc1ccccn1
• InChI: InChI=1S/C25H33N3O4/c29-21-16-19(25(32-21)8-3-1-4-9-25)23(31)28-14-10-24(11-15-28)17-20(24)22(30)27-13-7-18-6-2-5-12-26-18/h2,5-6,12,19-20H,1,3-4,7-11,13-17H2,(H,27,30)
• InChIKey: GGWUQCHUFGSGBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(2-oxo-1-oxaspiro[4.5]dec-4-yl)carbonyl]-N-[2-(2-pyridinyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.276417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.286124
• LogD (pH = 7.4): 1.3295369
• Log P: 1.3301218
• 摩尔折射率: 117.8686 cm^3
• 极化性: 46.552418 Å^3
• 极化表面积: 88.6 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: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -4.21
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5