(3R,4S)-1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 823457
• 分子式: C15H28N4
• 平均质量: 264.40962
• 单一同位素质量: 264.23139692
• SMILES: c1(n(c(nc1)C)C)CN1C[C@@H]([C@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N(C)C)Cc1cnc(n1C)C)C
• InChI: InChI=1S/C15H28N4/c1-11(2)14-9-19(10-15(14)17(4)5)8-13-7-16-12(3)18(13)6/h7,11,14-15H,8-10H2,1-6H3/t14-,15+/m1/s1
• InChIKey: JJBKTYNDGQNKSS-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-[(2,3-dimethylimidazol-4-yl)methyl]-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.18237
• LogD (pH = 7.4): -1.2621919
• Log P: 1.2406722
• 摩尔折射率: 80.9221 cm^3
• 极化性: 31.415232 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.48
• LOG S: -0.53
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4