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

• ChemBase编号: 822409
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1nc([nH]c1C)c1ccccc1)C
• InChI: InChI=1S/C21H30N4O3/c1-15-19(23-20(22-15)16-7-5-4-6-8-16)21(27)25-12-17(18(13-25)14-26)11-24(2)9-10-28-3/h4-8,17-18,26H,9-14H2,1-3H3,(H,22,23)/t17-,18-/m1/s1
• InChIKey: GEGHAVJVGNICIC-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2-methoxyethyl)(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: 10.58201
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4041965
• LogD (pH = 7.4): -0.7768173
• Log P: 0.6449809
• 摩尔折射率: 120.6782 cm^3
• 极化性: 42.537437 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.37
• LOG S: -3.01
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 8