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

• ChemBase编号: 838100
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)c2ccc(Oc3cc(ccc3)C)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)Oc1cccc(c1)C
• InChI: InChI=1S/C22H28N2O3/c1-16-5-4-6-21(11-16)27-20-9-7-17(8-10-20)22(26)24-13-18(12-23(2)3)19(14-24)15-25/h4-11,18-19,25H,12-15H2,1-3H3/t18-,19-/m1/s1
• InChIKey: AJJDLMVBZQJNGC-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(3-methylphenoxy)benzoyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(3-methylphenoxy)benzoyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[4-(3-methylphenoxy)benzoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9542504
• LogD (pH = 7.4): 0.5284887
• Log P: 2.3391926
• 摩尔折射率: 108.0826 cm^3
• 极化性: 41.400433 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: 2.1
• LOG S: -3.68
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6