4,4,4-trifluoro-N-[(3R,4S)-1-(3-hydroxypropyl)-4-(propan-2-yl)pyrrolidin-3-yl]butanamide

• ChemBase编号: 746297
• 分子式: C14H25F3N2O2
• 平均质量: 310.3557096
• 单一同位素质量: 310.18681271
• SMILES: [C@H]1([C@H](CN(C1)CCCO)C(C)C)NC(=O)CCC(F)(F)F
• Canonical SMILES: OCCCN1C[C@@H]([C@H](C1)NC(=O)CCC(F)(F)F)C(C)C
• InChI: InChI=1S/C14H25F3N2O2/c1-10(2)11-8-19(6-3-7-20)9-12(11)18-13(21)4-5-14(15,16)17/h10-12,20H,3-9H2,1-2H3,(H,18,21)/t11-,12+/m1/s1
• InChIKey: AUCYHZDWZVEXRY-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-N-[(3R,4S)-1-(3-hydroxypropyl)-4-(propan-2-yl)pyrrolidin-3-yl]butanamide
• IUPAC传统名: 4,4,4-trifluoro-N-[(3R,4S)-1-(3-hydroxypropyl)-4-isopropylpyrrolidin-3-yl]butanamide
• 别名: 4,4,4-trifluoro-N-[(3R*,4S*)-1-(3-hydroxypropyl)-4-isopropyl-3-pyrrolidinyl]butanamide

理论计算性质

JChem

• Acid pKa: 13.229388
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1216516
• LogD (pH = 7.4): -0.5257026
• Log P: 1.0762693
• 摩尔折射率: 74.6832 cm^3
• 极化性: 28.468435 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.18
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8