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

• ChemBase编号: 322006
• 分子式: C15H19N3O5
• 平均质量: 321.32846
• 单一同位素质量: 321.13247072
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1n(ccc1)C)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(OC1=O)CCN(CC2)C(=O)c1cccn1C
• InChI: InChI=1S/C15H19N3O5/c1-16-6-2-3-11(16)13(21)17-7-4-15(5-8-17)10-18(9-12(19)20)14(22)23-15/h2-3,6H,4-5,7-10H2,1H3,(H,19,20)
• InChIKey: CTKDVYDJHHDVBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[8-(1-methyl-1H-pyrrole-2-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
• IUPAC传统名: [8-(1-methylpyrrole-2-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
• 别名: {8-[(1-methyl-1H-pyrrol-2-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: 3.5695431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3267143
• LogD (pH = 7.4): -3.755411
• Log P: -0.40198177
• 摩尔折射率: 79.8139 cm^3
• 极化性: 30.335846 Å^3
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.09
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 3