3-[(3R,4S)-3-(5-chloro-6-oxo-1,6-dihydropyridine-3-amido)-4-(propan-2-yl)pyrrolidin-1-yl]propanoic acid

• ChemBase编号: 719763
• 分子式: C16H22ClN3O4
• 平均质量: 355.81658
• 单一同位素质量: 355.12988388
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CCC(=O)O)C(C)C)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: OC(=O)CCN1C[C@@H]([C@H](C1)NC(=O)c1c[nH]c(=O)c(c1)Cl)C(C)C
• InChI: InChI=1S/C16H22ClN3O4/c1-9(2)11-7-20(4-3-14(21)22)8-13(11)19-15(23)10-5-12(17)16(24)18-6-10/h5-6,9,11,13H,3-4,7-8H2,1-2H3,(H,18,24)(H,19,23)(H,21,22)/t11-,13+/m1/s1
• InChIKey: LZLPFVIYEZVTDL-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-3-(5-chloro-6-oxo-1,6-dihydropyridine-3-amido)-4-(propan-2-yl)pyrrolidin-1-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-3-(5-chloro-6-oxo-1H-pyridine-3-amido)-4-isopropylpyrrolidin-1-yl]propanoic acid
• 别名: 3-((3R*,4S*)-3-{[(5-chloro-6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]amino}-4-isopropyl-1-pyrrolidinyl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.608373
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3116758
• LogD (pH = 7.4): -2.3165877
• Log P: -2.3088017
• 摩尔折射率: 90.4904 cm^3
• 极化性: 34.666985 Å^3
• 极化表面积: 98.74 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: 3
• Log P: -0.19
• LOG S: -2.94
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 6