2-[8-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid

• ChemBase编号: 795061
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CCC2(OC(=O)N(C2)CC(=O)O)CC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCC2(CC1)CN(C(=O)O2)CC(=O)O
• InChI: InChI=1S/C18H25N3O5/c1-4-21-12(2)9-14(13(21)3)16(24)19-7-5-18(6-8-19)11-20(10-15(22)23)17(25)26-18/h9H,4-8,10-11H2,1-3H3,(H,22,23)
• InChIKey: LKUDADQOVGVFIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[8-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
• IUPAC传统名: [8-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
• 别名: {8-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.5125587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5456666
• LogD (pH = 7.4): -2.9376543
• Log P: 0.4339477
• 摩尔折射率: 94.9844 cm^3
• 极化性: 35.658226 Å^3
• 极化表面积: 92.08 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: 1
• Log P: 0.93
• LOG S: -2.64
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 4