2-{2-oxo-8-[2-(1H-pyrrol-1-yl)pentanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid

• ChemBase编号: 616275
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(n1cccc1)CCC)CC2)CC(=O)O
• Canonical SMILES: CCCC(C(=O)N1CCC2(CC1)OC(=O)N(C2)CC(=O)O)n1cccc1
• InChI: InChI=1S/C18H25N3O5/c1-2-5-14(19-8-3-4-9-19)16(24)20-10-6-18(7-11-20)13-21(12-15(22)23)17(25)26-18/h3-4,8-9,14H,2,5-7,10-13H2,1H3,(H,22,23)
• InChIKey: ZAWVNCBHCRGTRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5312974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9272932
• LogD (pH = 7.4): -2.3315277
• Log P: 1.0342728
• 摩尔折射率: 92.3837 cm^3
• 极化性: 36.08344 Å^3
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.64
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 6