(3S,4S)-1-(6-tert-butyl-2-oxo-2,3-dihydropyrimidine-4-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase编号: 760080
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: N1(C(=O)c2cc(nc(=O)[nH]2)C(C)(C)C)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=c1[nH]c(cc(n1)C(C)(C)C)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C17H23N3O4/c1-17(2,3)13-6-12(18-16(24)19-13)14(21)20-7-10(9-4-5-9)11(8-20)15(22)23/h6,9-11H,4-5,7-8H2,1-3H3,(H,22,23)(H,18,19,24)/t10-,11+/m0/s1
• InChIKey: VVDHZCNIOKLZHW-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(6-tert-butyl-2-oxo-2,3-dihydropyrimidine-4-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(6-tert-butyl-2-oxo-3H-pyrimidine-4-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(6-tert-butyl-2-oxo-2,3-dihydro-4-pyrimidinyl)carbonyl]-4-cyclopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.88138
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.52946526
• LogD (pH = 7.4): -2.1543
• Log P: 1.0945252
• 摩尔折射率: 87.6245 cm^3
• 极化性: 33.35053 Å^3
• 极化表面积: 99.07 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: -0.66
• LOG S: -2.38
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 4