5-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]-3-chloro-1,2-dihydropyridin-2-one

• ChemBase编号: 595209
• 分子式: C15H16ClN3O3
• 平均质量: 321.75884
• 单一同位素质量: 321.08801907
• SMILES: c1(C(=O)N2C[C@H](c3oc(cc3)C)[C@H](C2)N)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C15H16ClN3O3/c1-8-2-3-13(22-8)10-6-19(7-12(10)17)15(21)9-4-11(16)14(20)18-5-9/h2-5,10,12H,6-7,17H2,1H3,(H,18,20)/t10-,12-/m0/s1
• InChIKey: FYECPKAOTKCDBN-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]-3-chloro-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]-3-chloro-1H-pyridin-2-one
• 别名: 5-{[(3R*,4S*)-3-amino-4-(5-methyl-2-furyl)pyrrolidin-1-yl]carbonyl}-3-chloropyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.362629
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.936114
• LogD (pH = 7.4): -1.4606588
• Log P: -0.46141356
• 摩尔折射率: 82.813 cm^3
• 极化性: 31.298372 Å^3
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.31
• 极化表面积: 92.33 Å^2
• 可自由旋转的化学键: 2