(3R,4S)-4-cyclopropyl-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]pyrrolidin-3-amine

• ChemBase编号: 340818
• 分子式: C11H18N4O2S
• 平均质量: 270.35122
• 单一同位素质量: 270.11504684
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C11H18N4O2S/c1-14-6-11(13-7-14)18(16,17)15-4-9(8-2-3-8)10(12)5-15/h6-10H,2-5,12H2,1H3/t9-,10+/m1/s1
• InChIKey: YBXBEVLSWIWRNH-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(1-methylimidazol-4-ylsulfonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(1-methyl-1H-imidazol-4-yl)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): -3.3515797
• LogD (pH = 7.4): -2.3239725
• Log P: -0.37530422
• 摩尔折射率: 68.4545 cm^3
• 极化性: 27.205528 Å^3
• 极化表面积: 81.22 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: 4
• 质子供体: 1
• Log P: -0.79
• LOG S: 0.51
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 2