1-(2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 625915
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1cnc([nH]c1=O)C1CC1)C(=O)O
• InChI: InChI=1S/C17H23N3O5/c1-25-8-6-17(16(23)24)5-2-7-20(10-17)15(22)12-9-18-13(11-3-4-11)19-14(12)21/h9,11H,2-8,10H2,1H3,(H,23,24)(H,18,19,21)
• InChIKey: ZMNDSPKQSGONDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(2-cyclopropyl-4-oxo-3H-pyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-[(2-cyclopropyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.009939
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5656917
• LogD (pH = 7.4): -3.2296882
• Log P: -0.065586165
• 摩尔折射率: 88.4486 cm^3
• 极化性: 34.089348 Å^3
• 极化表面积: 108.3 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: 6
• 质子供体: 2
• Log P: -1.09
• LOG S: -2.13
• 极化表面积: 112.59 Å^2
• 可自由旋转的化学键: 6