(3R,4S)-4-cyclopropyl-1-(3-fluoro-4-methylbenzenesulfonyl)pyrrolidin-3-amine

• ChemBase编号: 591573
• 分子式: C14H19FN2O2S
• 平均质量: 298.3762632
• 单一同位素质量: 298.11512708
• SMILES: S(=O)(=O)(N1C[C@H](C2CC2)[C@H](C1)N)c1cc(c(cc1)C)F
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C14H19FN2O2S/c1-9-2-5-11(6-13(9)15)20(18,19)17-7-12(10-3-4-10)14(16)8-17/h2,5-6,10,12,14H,3-4,7-8,16H2,1H3/t12-,14+/m1/s1
• InChIKey: IMWLPUYITJRYBH-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(3-fluoro-4-methylbenzenesulfonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(3-fluoro-4-methylbenzenesulfonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(3-fluoro-4-methylphenyl)sulfonyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3943844
• LogD (pH = 7.4): -0.36752924
• Log P: 1.5811555
• 摩尔折射率: 75.5471 cm^3
• 极化性: 30.027315 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.52
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 2