N-[(1S,2R)-2-aminocyclobutyl]-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetamide

• ChemBase编号: 705522
• 分子式: C12H13ClF3N3O2
• 平均质量: 323.6987296
• 单一同位素质量: 323.06483901
• SMILES: c1(cn(c(=O)c(c1)Cl)CC(=O)N[C@@H]1[C@@H](CC1)N)C(F)(F)F
• Canonical SMILES: O=C(Cn1cc(cc(c1=O)Cl)C(F)(F)F)N[C@H]1CC[C@H]1N
• InChI: InChI=1S/C12H13ClF3N3O2/c13-7-3-6(12(14,15)16)4-19(11(7)21)5-10(20)18-9-2-1-8(9)17/h3-4,8-9H,1-2,5,17H2,(H,18,20)/t8-,9+/m1/s1
• InChIKey: AHISPUHLRXZXGK-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-aminocyclobutyl]-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetamide
• IUPAC传统名: N-[(1S,2R)-2-aminocyclobutyl]-2-[3-chloro-2-oxo-5-(trifluoromethyl)pyridin-1-yl]acetamide
• 别名: N-[(1S*,2R*)-2-aminocyclobutyl]-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1(2H)-pyridinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.004938
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.8223906
• LogD (pH = 7.4): -1.6830773
• Log P: 0.13217653
• 摩尔折射率: 70.5825 cm^3
• 极化性: 26.265 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.04
• 极化表面积: 77.12 Å^2
• 可自由旋转的化学键: 3