(3R,4S)-4-cyclopropyl-1-[(2,5-dimethylthiophen-3-yl)sulfonyl]pyrrolidin-3-amine

• ChemBase编号: 477771
• 分子式: C13H20N2O2S2
• 平均质量: 300.4401
• 单一同位素质量: 300.09661989
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Cc1sc(c(c1)S(=O)(=O)N1C[C@@H]([C@H](C1)N)C1CC1)C
• InChI: InChI=1S/C13H20N2O2S2/c1-8-5-13(9(2)18-8)19(16,17)15-6-11(10-3-4-10)12(14)7-15/h5,10-12H,3-4,6-7,14H2,1-2H3/t11-,12+/m1/s1
• InChIKey: OVYMKCWCFPTCFF-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[(2,5-dimethylthiophen-3-yl)sulfonyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(2,5-dimethylthiophen-3-ylsulfonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(2,5-dimethyl-3-thienyl)sulfonyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9783441
• LogD (pH = 7.4): 0.04851113
• Log P: 1.9971957
• 摩尔折射率: 77.5079 cm^3
• 极化性: 30.793486 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: 2.24
• LOG S: -2.3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 2