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

• ChemBase编号: 691667
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: N1(C(=O)c2ccc(c3c(C)cccc3)cc2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(cc1)c1ccccc1C)C
• InChI: InChI=1S/C24H32N2O3/c1-18-6-4-5-7-23(18)19-8-10-20(11-9-19)24(28)26-15-21(22(16-26)17-27)14-25(2)12-13-29-3/h4-11,21-22,27H,12-17H2,1-3H3/t21-,22-/m1/s1
• InChIKey: BLTXHOCEDMDXFF-FGZHOGPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.72907084
• LogD (pH = 7.4): 0.89245206
• Log P: 2.4391553
• 摩尔折射率: 118.0215 cm^3
• 极化性: 46.416134 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.67
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8