5-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 455206
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)O)C(=O)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cn(cc(c1=O)C(=O)O)C(C)C
• InChI: InChI=1S/C17H23N3O4/c1-9(2)19-6-12(15(21)13(7-19)17(23)24)16(22)20-5-11(10-3-4-10)14(18)8-20/h6-7,9-11,14H,3-5,8,18H2,1-2H3,(H,23,24)/t11-,14+/m1/s1
• InChIKey: ZNRXWUOEARXXGR-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 5-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-1-isopropyl-4-oxopyridine-3-carboxylic acid
• 别名: 5-{[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]carbonyl}-1-isopropyl-4-oxo-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7143803
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.124782
• LogD (pH = 7.4): -2.1252413
• Log P: -2.1209652
• 摩尔折射率: 88.1229 cm^3
• 极化性: 33.884193 Å^3
• 极化表面积: 103.94 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: -0.73
• LOG S: -2.32
• 极化表面积: 105.63 Å^2
• 可自由旋转的化学键: 4