(3R,4S)-4-cyclopropyl-1-(5-methoxy-2,4-dimethylbenzenesulfonyl)pyrrolidin-3-amine

• ChemBase编号: 443327
• 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(cc1C)C)OC
• Canonical SMILES: COc1cc(c(cc1C)C)S(=O)(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C16H24N2O3S/c1-10-6-11(2)16(7-15(10)21-3)22(19,20)18-8-13(12-4-5-12)14(17)9-18/h6-7,12-14H,4-5,8-9,17H2,1-3H3/t13-,14+/m1/s1
• InChIKey: HQINSXMLBHWFAN-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(5-methoxy-2,4-dimethylbenzenesulfonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(5-methoxy-2,4-dimethylbenzenesulfonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(5-methoxy-2,4-dimethylphenyl)sulfonyl]-3-pyrrolidinamine

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): -0.15448102
• Log P: 1.7942038
• 摩尔折射率: 86.8351 cm^3
• 极化性: 34.61842 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: 2.92
• LOG S: -3.05
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 3