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

• ChemBase编号: 529115
• 分子式: C14H18F2N2O3S
• 平均质量: 332.3661264
• 单一同位素质量: 332.10061989
• SMILES: S(=O)(=O)(N1C[C@H](C2CC2)[C@H](C1)N)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)S(=O)(=O)N1C[C@@H]([C@H](C1)N)C1CC1)F
• InChI: InChI=1S/C14H18F2N2O3S/c15-14(16)21-10-3-5-11(6-4-10)22(19,20)18-7-12(9-1-2-9)13(17)8-18/h3-6,9,12-14H,1-2,7-8,17H2/t12-,13+/m1/s1
• InChIKey: YNRWLYZDEHZEAW-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2814207
• LogD (pH = 7.4): -0.2545656
• Log P: 1.6941192
• 摩尔折射率: 76.7616 cm^3
• 极化性: 30.652254 Å^3
• 极化表面积: 72.63 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.61
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 4