(3R,4S)-N,N-dimethyl-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 506330
• 分子式: C13H24N4O2S
• 平均质量: 300.42026
• 单一同位素质量: 300.16199703
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1C[C@@H]([C@H](C1)C(C)C)N(C)C
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1C[C@@H]([C@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C13H24N4O2S/c1-10(2)11-6-17(7-12(11)15(3)4)20(18,19)13-8-16(5)9-14-13/h8-12H,6-7H2,1-5H3/t11-,12+/m1/s1
• InChIKey: LZWIIWMKPOUNPH-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-N,N-dimethyl-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-isopropyl-N,N-dimethyl-1-(1-methylimidazol-4-ylsulfonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-isopropyl-N,N-dimethyl-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7953131
• LogD (pH = 7.4): -0.021813616
• Log P: 0.90405
• 摩尔折射率: 80.326 cm^3
• 极化性: 31.587738 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.45
• LOG S: -0.77
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3