[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 334382
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1nc([nH]c1C)c1ccccc1)C
• InChI: InChI=1S/C20H28N4O2/c1-4-23(3)10-16-11-24(12-17(16)13-25)20(26)18-14(2)21-19(22-18)15-8-6-5-7-9-15/h5-9,16-17,25H,4,10-13H2,1-3H3,(H,21,22)/t16-,17-/m1/s1
• InChIKey: RUWVJZQRQAOVTM-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 10.606682
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2119212
• LogD (pH = 7.4): -0.90485233
• Log P: 0.9676578
• 摩尔折射率: 114.3833 cm^3
• 极化性: 40.0028 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.64
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6