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

• ChemBase编号: 794396
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: N1(C(=O)c2c(c3ccccc3)ccnc2C)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1c(C)nccc1c1ccccc1)C
• InChI: InChI=1S/C23H31N3O3/c1-17-22(21(9-10-24-17)18-7-5-4-6-8-18)23(28)26-14-19(20(15-26)16-27)13-25(2)11-12-29-3/h4-10,19-20,27H,11-16H2,1-3H3/t19-,20-/m1/s1
• InChIKey: UWEWKTUZNVYRJR-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(2-methyl-4-phenylpyridine-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(2-methyl-4-phenylpyridine-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(2-methyl-4-phenylpyridin-3-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4345806
• LogD (pH = 7.4): -0.7087921
• Log P: 0.8394317
• 摩尔折射率: 115.4149 cm^3
• 极化性: 45.509453 Å^3
• 极化表面积: 65.9 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: 1
• Log P: -0.57
• LOG S: -2.92
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 8