(3R,4S)-4-cyclopropyl-1-(4-methoxy-3,5-dimethylbenzenesulfonyl)pyrrolidin-3-amine

• ChemBase编号: 656892
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: S(=O)(=O)(N1C[C@H](C2CC2)[C@H](C1)N)c1cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)S(=O)(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C16H24N2O3S/c1-10-6-13(7-11(2)16(10)21-3)22(19,20)18-8-14(12-4-5-12)15(17)9-18/h6-7,12,14-15H,4-5,8-9,17H2,1-3H3/t14-,15+/m1/s1
• InChIKey: QCHIBJZDZKGSGJ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(4-methoxy-3,5-dimethylbenzenesulfonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(4-methoxy-3,5-dimethylbenzenesulfonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(4-methoxy-3,5-dimethylphenyl)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): -1.1813362
• LogD (pH = 7.4): -0.15448107
• Log P: 1.7942038
• 摩尔折射率: 86.8351 cm^3
• 极化性: 34.617863 Å^3
• 极化表面积: 72.63 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: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.19
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 3