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

• ChemBase编号: 835542
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CCC2(C(CC(=O)N2C)C(=O)O)CC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C19H27N3O4/c1-5-22-12(2)10-14(13(22)3)17(24)21-8-6-19(7-9-21)15(18(25)26)11-16(23)20(19)4/h10,15H,5-9,11H2,1-4H3,(H,25,26)
• InChIKey: CTWWXYIXZNWZQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -1.3980286
• LogD (pH = 7.4): -3.0466487
• Log P: 0.113853134
• 摩尔折射率: 98.2264 cm^3
• 极化性: 36.75028 Å^3
• 极化表面积: 82.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.9975092
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 0.45
• LOG S: -2.22
• 极化表面积: 82.85 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1