3-(cyclopropylmethyl)-1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 503788
• 分子式: C16H21N3O5
• 平均质量: 335.35504
• 单一同位素质量: 335.14812079
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CC(C(=O)O)(CC2CC2)CCC1
• Canonical SMILES: OC(=O)C1(CCCN(C1)C(=O)c1cn(C)c(=O)[nH]c1=O)CC1CC1
• InChI: InChI=1S/C16H21N3O5/c1-18-8-11(12(20)17-15(18)24)13(21)19-6-2-5-16(9-19,14(22)23)7-10-3-4-10/h8,10H,2-7,9H2,1H3,(H,22,23)(H,17,20,24)
• InChIKey: CQDFEYHJWQWNHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-(1-methyl-2,4-dioxo-3H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-[(1-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• LogD (pH = 5.5): -1.2805868
• LogD (pH = 7.4): -2.989963
• Log P: 0.0935006
• 摩尔折射率: 83.2332 cm^3
• 极化性: 32.068005 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.1417675
• 质子受体: 5
• 质子供体: 2

Provided by Chembridge

• Log P: -0.62
• LOG S: -2.43
• 极化表面积: 112.47 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2