methyl 8-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 564065
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(C(=O)c1c(cc([nH]1)C)C)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)C(=O)c1[nH]c(cc1C)C)C(=O)OC
• InChI: InChI=1S/C19H27N3O5/c1-5-27-22-15(23)11-14(18(25)26-4)19(22)6-8-21(9-7-19)17(24)16-12(2)10-13(3)20-16/h10,14,20H,5-9,11H2,1-4H3
• InChIKey: IMQPENBZWQPGGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 15.077869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42103508
• LogD (pH = 7.4): 0.42103523
• Log P: 0.42103526
• 摩尔折射率: 99.218 cm^3
• 极化性: 37.80413 Å^3
• 极化表面积: 91.94 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: -0.33
• LOG S: -2.98
• 极化表面积: 91.94 Å^2
• 可自由旋转的化学键: 5