2-(3-{[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 452841
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(OCCO)ccc1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: OCCOc1cccc(c1)CN1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C22H30N2O2/c1-17-7-9-19(10-8-17)21-15-24(16-22(21)23(2)3)14-18-5-4-6-20(13-18)26-12-11-25/h4-10,13,21-22,25H,11-12,14-16H2,1-3H3/t21-,22+/m0/s1
• InChIKey: SSQCARSRKORDTG-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-(3-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5174161
• LogD (pH = 7.4): 0.8745043
• Log P: 3.1602647
• 摩尔折射率: 107.4945 cm^3
• 极化性: 41.825073 Å^3
• 极化表面积: 35.94 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: 2.37
• LOG S: -2.8
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7