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

• ChemBase编号: 740170
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)C(=O)CO
• Canonical SMILES: OCC(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C15H22N2O2/c1-11-4-6-12(7-5-11)13-8-17(15(19)10-18)9-14(13)16(2)3/h4-7,13-14,18H,8-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: DDHDZYXBTLNONV-UONOGXRCSA-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-hydroxyethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-hydroxyethanone
• 别名: 2-[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.632201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2170599
• LogD (pH = 7.4): -0.4737776
• Log P: 0.6932111
• 摩尔折射率: 76.0998 cm^3
• 极化性: 29.447474 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.79
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3