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

• ChemBase编号: 723944
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(c(c(c([nH]1)C)C(=O)OCC)C)C(=O)N1CCC2(C(=O)NCCN2C)CC1
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C19H28N4O4/c1-5-27-17(25)14-12(2)15(21-13(14)3)16(24)23-9-6-19(7-10-23)18(26)20-8-11-22(19)4/h21H,5-11H2,1-4H3,(H,20,26)
• InChIKey: DYLABQHZUQRXQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.093731
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0032604
• LogD (pH = 7.4): 0.22358769
• Log P: 0.3225362
• 摩尔折射率: 102.8563 cm^3
• 极化性: 38.58265 Å^3
• 极化表面积: 94.74 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: 2
• Log P: -0.19
• LOG S: -3.09
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 4