1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one

• ChemBase编号: 580256
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C22H28N2O2/c1-16-4-10-19(11-5-16)20-13-24(14-21(20)23(2)3)22(26)12-17-6-8-18(15-25)9-7-17/h4-11,20-21,25H,12-15H2,1-3H3/t20-,21+/m0/s1
• InChIKey: QNABJUFYXCPSPW-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
• 别名: (4-{2-[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3328607
• LogD (pH = 7.4): 1.410412
• Log P: 2.577449
• 摩尔折射率: 105.9354 cm^3
• 极化性: 40.89239 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.57
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5