N-[(1R,3S)-3-[(2,2,2-trifluoroethyl)carbamoyl]cyclopentyl]furan-3-carboxamide

• ChemBase编号: 693552
• 分子式: C13H15F3N2O3
• 平均质量: 304.2650096
• 单一同位素质量: 304.10347701
• SMILES: c1(C(=O)N[C@H]2C[C@@H](C(=O)NCC(F)(F)F)CC2)cocc1
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)NC(=O)c1ccoc1)NCC(F)(F)F
• InChI: InChI=1S/C13H15F3N2O3/c14-13(15,16)7-17-11(19)8-1-2-10(5-8)18-12(20)9-3-4-21-6-9/h3-4,6,8,10H,1-2,5,7H2,(H,17,19)(H,18,20)/t8-,10+/m0/s1
• InChIKey: KXSPXZMJQZZIAL-WCBMZHEXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-[(2,2,2-trifluoroethyl)carbamoyl]cyclopentyl]furan-3-carboxamide
• IUPAC传统名: N-[(1R,3S)-3-[(2,2,2-trifluoroethyl)carbamoyl]cyclopentyl]furan-3-carboxamide
• 别名: N-((1R*,3S*)-3-{[(2,2,2-trifluoroethyl)amino]carbonyl}cyclopentyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 9.333095
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1370271
• LogD (pH = 7.4): 1.1326241
• Log P: 1.1370838
• 摩尔折射率: 67.3686 cm^3
• 极化性: 24.83056 Å^3
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.22
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 4