(3R,4S)-1-[2,4-bis(trifluoromethyl)benzoyl]-4-cyclopropylpyrrolidin-3-amine

• ChemBase编号: 429933
• 分子式: C16H16F6N2O
• 平均质量: 366.3014592
• 单一同位素质量: 366.11668246
• SMILES: N1(C(=O)c2c(C(F)(F)F)cc(C(F)(F)F)cc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C16H16F6N2O/c17-15(18,19)9-3-4-10(12(5-9)16(20,21)22)14(25)24-6-11(8-1-2-8)13(23)7-24/h3-5,8,11,13H,1-2,6-7,23H2/t11-,13+/m1/s1
• InChIKey: FFJJECZSYNZYBI-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[2,4-bis(trifluoromethyl)benzoyl]-4-cyclopropylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-[2,4-bis(trifluoromethyl)benzoyl]-4-cyclopropylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[2,4-bis(trifluoromethyl)benzoyl]-4-cyclopropylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.05363561
• LogD (pH = 7.4): 0.9508622
• Log P: 2.9253387
• 摩尔折射率: 79.1574 cm^3
• 极化性: 28.656687 Å^3
• 极化表面积: 46.33 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: 2
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.21
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4