(3R,4S)-4-cyclopropyl-1-[(trimethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-amine

• ChemBase编号: 441942
• 分子式: C14H24N4
• 平均质量: 248.36716
• 单一同位素质量: 248.20009679
• SMILES: c1(nc(c(n1C)C)C)CN1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)Cc1nc(c(n1C)C)C
• InChI: InChI=1S/C14H24N4/c1-9-10(2)17(3)14(16-9)8-18-6-12(11-4-5-11)13(15)7-18/h11-13H,4-8,15H2,1-3H3/t12-,13+/m1/s1
• InChIKey: WPIWCAMYGSJKRH-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[(trimethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[(trimethylimidazol-2-yl)methyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(1,4,5-trimethyl-1H-imidazol-2-yl)methyl]-3-pyrrolidinamine

理论计算性质

JChem

• Log P: 0.32235005
• 摩尔折射率: 73.8006 cm^3
• 极化性: 28.760117 Å^3
• 极化表面积: 47.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.6357677
• LogD (pH = 7.4): -1.9013599

Provided by Chembridge

• Log P: 1.28
• LOG S: -1.1
• 极化表面积: 47.08 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1