(1S,3R)-3-amino-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}cyclopentane-1-carboxamide

• ChemBase编号: 832654
• 分子式: C13H17F3N2O2
• 平均质量: 290.2814896
• 单一同位素质量: 290.12421245
• SMILES: c1(c(cc(o1)C)CNC(=O)[C@@H]1C[C@H](N)CC1)C(F)(F)F
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCc1cc(oc1C(F)(F)F)C
• InChI: InChI=1S/C13H17F3N2O2/c1-7-4-9(11(20-7)13(14,15)16)6-18-12(19)8-2-3-10(17)5-8/h4,8,10H,2-3,5-6,17H2,1H3,(H,18,19)/t8-,10+/m0/s1
• InChIKey: NWSRVEAZSZZQLZ-WCBMZHEXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.435251
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.7936591
• LogD (pH = 7.4): -1.3893476
• Log P: 1.2308506
• 摩尔折射率: 67.4177 cm^3
• 极化性: 25.090246 Å^3
• 极化表面积: 68.26 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: 1.14
• LOG S: -2.29
• 极化表面积: 68.26 Å^2
• 可自由旋转的化学键: 3