(5-{[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl}-2-ethoxyphenyl)methanol

• ChemBase编号: 347084
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(c(cc1)OCC)CO)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: CCOc1ccc(cc1CO)CN1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C23H32N2O3/c1-5-28-23-11-6-17(12-19(23)16-26)13-25-14-21(22(15-25)24(2)3)18-7-9-20(27-4)10-8-18/h6-12,21-22,26H,5,13-16H2,1-4H3/t21-,22+/m0/s1
• InChIKey: CSJQBCXTXKOORM-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl}-2-ethoxyphenyl)methanol
• IUPAC传统名: (5-{[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl}-2-ethoxyphenyl)methanol
• 别名: (5-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methoxyphenyl)-1-pyrrolidinyl]methyl}-2-ethoxyphenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.673587
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.79748404
• LogD (pH = 7.4): 0.6987719
• Log P: 2.768732
• 摩尔折射率: 114.1887 cm^3
• 极化性: 44.396362 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.83
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8