4-{5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

• ChemBase编号: 561074
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: c1(c(c([nH]c1C)C(=O)O)C)C(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1c(C)[nH]c(c1C)C(=O)O
• InChI: InChI=1S/C18H26N2O5/c1-11-14(12(2)19-15(11)17(22)23)16(21)20-8-6-18(7-9-20)13(24-3)5-4-10-25-18/h13,19H,4-10H2,1-3H3,(H,22,23)
• InChIKey: AIEHQGZOCHOPDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
• IUPAC传统名: 4-{5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
• 别名: 4-[(5-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.47691
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0686406
• LogD (pH = 7.4): -2.4369216
• Log P: 0.9452329
• 摩尔折射率: 93.633 cm^3
• 极化性: 35.164642 Å^3
• 极化表面积: 91.86 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: 2
• Log P: 1.13
• LOG S: -2.72
• 极化表面积: 91.86 Å^2
• 可自由旋转的化学键: 3