1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethan-1-one

• ChemBase编号: 578232
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(C(=O)Cc2ccc(cc2)OC)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C17H26N2O3/c1-18(2)9-14-10-19(11-15(14)12-20)17(21)8-13-4-6-16(22-3)7-5-13/h4-7,14-15,20H,8-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: GNGYROKEMIIQEE-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 33.884487 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1454678
• LogD (pH = 7.4): -1.6627333
• Log P: 0.14797823
• 摩尔折射率: 87.3152 cm^3

Provided by Chembridge

• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.01