N-[(3R,4S)-4-(propan-2-yl)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]furan-2-carboxamide

• ChemBase编号: 762401
• 分子式: C15H21F3N2O2
• 平均质量: 318.3346496
• 单一同位素质量: 318.15551258
• SMILES: [C@@H]1(NC(=O)c2occc2)[C@H](CN(C1)CCC(F)(F)F)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1ccco1)CCC(F)(F)F)C
• InChI: InChI=1S/C15H21F3N2O2/c1-10(2)11-8-20(6-5-15(16,17)18)9-12(11)19-14(21)13-4-3-7-22-13/h3-4,7,10-12H,5-6,8-9H2,1-2H3,(H,19,21)/t11-,12+/m1/s1
• InChIKey: OTPVITQKDVRBNV-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-(propan-2-yl)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]furan-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]furan-2-carboxamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(3,3,3-trifluoropropyl)-3-pyrrolidinyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.118352
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.08880514
• LogD (pH = 7.4): 1.6550814
• Log P: 2.220368
• 摩尔折射率: 76.4776 cm^3
• 极化性: 28.597012 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.78
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6