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

• ChemBase编号: 727411
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)c2c(OCc3ccccc3)cccc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-23(2)12-18-13-24(14-19(18)15-25)22(26)20-10-6-7-11-21(20)27-16-17-8-4-3-5-9-17/h3-11,18-19,25H,12-16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: BYCKHRQJDOLKEI-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[2-(benzyloxy)benzoyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[2-(benzyloxy)benzoyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[2-(benzyloxy)benzoyl]-4-[(dimethylamino)methyl]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): -1.401157
• LogD (pH = 7.4): 0.08158198
• Log P: 1.892286
• 摩尔折射率: 107.8764 cm^3
• 极化性: 41.419205 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.01
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7