[(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 607185
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)c2ccc(c3c(OC)cccc3)cc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1ccc(cc1)c1ccccc1OC
• InChI: InChI=1S/C22H28N2O3/c1-23(2)12-18-13-24(14-19(18)15-25)22(26)17-10-8-16(9-11-17)20-6-4-5-7-21(20)27-3/h4-11,18-19,25H,12-15H2,1-3H3/t18-,19-/m1/s1
• InChIKey: ZKEZWZFPHUQUBS-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(2'-methoxybiphenyl-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): -1.4784049
• LogD (pH = 7.4): 0.0043342216
• Log P: 1.8150382
• 摩尔折射率: 108.4 cm^3
• 极化性: 42.792007 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 0.71
• LOG S: -2.49
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6