1-(4-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethan-1-one

• ChemBase编号: 424124
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC2(OCC1)CNCCOC2
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCOC2(C1)CNCCOC2)C)C(=O)C
• InChI: InChI=1S/C17H25N3O4/c1-11-14(12(2)19-15(11)13(3)21)16(22)20-5-7-24-17(9-20)8-18-4-6-23-10-17/h18-19H,4-10H2,1-3H3
• InChIKey: UOGTUSMEWMRMDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone
• 别名: 1-[4-(1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-ylcarbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]ethanone

理论计算性质

JChem

• Acid pKa: 12.461786
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.258789
• LogD (pH = 7.4): -1.7147133
• Log P: -0.27611482
• 摩尔折射率: 90.593 cm^3
• 极化性: 34.380928 Å^3
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.51
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 2