(3R,4S)-4-cyclopropyl-1-[4-(trifluoromethyl)benzenesulfonyl]pyrrolidin-3-amine

• ChemBase编号: 316481
• 分子式: C14H17F3N2O2S
• 平均质量: 334.3571896
• 单一同位素质量: 334.09628345
• SMILES: S(=O)(=O)(N1C[C@H](C2CC2)[C@H](C1)N)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N2O2S/c15-14(16,17)10-3-5-11(6-4-10)22(20,21)19-7-12(9-1-2-9)13(18)8-19/h3-6,9,12-13H,1-2,7-8,18H2/t12-,13+/m1/s1
• InChIKey: HTTCXBSULLIWLF-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[4-(trifluoromethyl)benzenesulfonyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[4-(trifluoromethyl)benzenesulfonyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-{[4-(trifluoromethyl)phenyl]sulfonyl}-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1726592
• LogD (pH = 7.4): -0.14580409
• Log P: 1.8028806
• 摩尔折射率: 76.2632 cm^3
• 极化性: 29.734003 Å^3
• 极化表面积: 63.4 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.86
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 3