(3S,4S)-4-cyclopropyl-1-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 479031
• 分子式: C15H19N3O5
• 平均质量: 321.32846
• 单一同位素质量: 321.13247072
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C15H19N3O5/c1-8-4-18(15(23)16-13(8)20)7-12(19)17-5-10(9-2-3-9)11(6-17)14(21)22/h4,9-11H,2-3,5-7H2,1H3,(H,21,22)(H,16,20,23)/t10-,11+/m0/s1
• InChIKey: XBMXAPKNHRCLJQ-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)acetyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0896344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1240392
• LogD (pH = 7.4): -3.806887
• Log P: -0.7003875
• 摩尔折射率: 78.3692 cm^3
• 极化性: 30.247278 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.57
• 极化表面积: 112.47 Å^2
• 可自由旋转的化学键: 4