(3R,4S)-1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-cyclopropylpyrrolidin-3-amine

• ChemBase编号: 514425
• 分子式: C15H16ClF3N2O
• 平均质量: 332.7485496
• 单一同位素质量: 332.09032548
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2Cl)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C15H16ClF3N2O/c16-12-4-3-9(15(17,18)19)5-10(12)14(22)21-6-11(8-1-2-8)13(20)7-21/h3-5,8,11,13H,1-2,6-7,20H2/t11-,13+/m1/s1
• InChIKey: PRLYFDXOKKPSMR-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-cyclopropylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-cyclopropylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-cyclopropyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.3274394
• LogD (pH = 7.4): 0.6770585
• Log P: 2.6515348
• 摩尔折射率: 77.9885 cm^3
• 极化性: 29.19271 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.98
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 3