(3R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-cyclopropylpyrrolidin-3-amine

• ChemBase编号: 455999
• 分子式: C16H16F6N2O
• 平均质量: 366.3014592
• 单一同位素质量: 366.11668246
• SMILES: N1(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C16H16F6N2O/c17-15(18,19)10-3-9(4-11(5-10)16(20,21)22)14(25)24-6-12(8-1-2-8)13(23)7-24/h3-5,8,12-13H,1-2,6-7,23H2/t12-,13+/m1/s1
• InChIKey: FBRAZTBCZMTVLO-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-cyclopropylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-cyclopropylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[3,5-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): -0.053635657
• LogD (pH = 7.4): 0.95086217
• Log P: 2.9253387
• 摩尔折射率: 79.1574 cm^3
• 极化性: 28.655783 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: 2.91
• LOG S: -4.36
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4