3-(cyclopropylmethyl)-1-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoyl]piperidine-3-carboxylic acid

• ChemBase编号: 549957
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC(C(=O)O)(CC2CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(CC1CC1)C(=O)O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H23N3O5/c21-13-4-8-19(16(25)18-13)9-5-14(22)20-7-1-6-17(11-20,15(23)24)10-12-2-3-12/h4,8,12H,1-3,5-7,9-11H2,(H,23,24)(H,18,21,25)
• InChIKey: LGXXKPPQWHQUKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-[3-(2,4-dioxo-3H-pyrimidin-1-yl)propanoyl]piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-[3-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)propanoyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2245955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0742081
• LogD (pH = 7.4): -2.7971804
• Log P: 0.22125356
• 摩尔折射率: 87.9429 cm^3
• 极化性: 33.890995 Å^3
• 极化表面积: 107.02 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: 2
• Log P: 0.1
• LOG S: -3.14
• 极化表面积: 112.47 Å^2
• 可自由旋转的化学键: 6