ethyl 3,5-dimethyl-4-{5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}-1H-pyrrole-2-carboxylate

• ChemBase编号: 599330
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)N1CCC2(CC1)NCCNC2=O)C
• InChI: InChI=1S/C18H26N4O4/c1-4-26-16(24)14-11(2)13(12(3)21-14)15(23)22-9-5-18(6-10-22)17(25)19-7-8-20-18/h20-21H,4-10H2,1-3H3,(H,19,25)
• InChIKey: LIVCEAQGTDWYNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3,5-dimethyl-4-{5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}-1H-pyrrole-2-carboxylate
• IUPAC传统名: ethyl 3,5-dimethyl-4-{5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}-1H-pyrrole-2-carboxylate
• 别名: ethyl 3,5-dimethyl-4-[(5-oxo-1,4,9-triazaspiro[5.5]undec-9-yl)carbonyl]-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.180878
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7524147
• LogD (pH = 7.4): -0.2711292
• Log P: -0.060511734
• 摩尔折射率: 97.5616 cm^3
• 极化性: 36.75107 Å^3
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.16
• LOG S: -3.02
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 4