(3S,4R)-N,N-dimethyl-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 477164
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)c1nc([nH]c1C)c1ccccc1)C
• InChI: InChI=1S/C20H28N4O/c1-13(2)16-11-24(12-17(16)23(4)5)20(25)18-14(3)21-19(22-18)15-9-7-6-8-10-15/h6-10,13,16-17H,11-12H2,1-5H3,(H,21,22)/t16-,17+/m0/s1
• InChIKey: VWAALLYUSWFPTF-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.583287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.29904658
• LogD (pH = 7.4): 1.2672548
• Log P: 2.8029816
• 摩尔折射率: 111.9156 cm^3
• 极化性: 39.394527 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.52
• LOG S: -3.83
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4