1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one

• ChemBase编号: 827819
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(=O)CCc2ccc(cc2)C)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C18H28N2O2/c1-14-4-6-15(7-5-14)8-9-18(22)20-11-16(10-19(2)3)17(12-20)13-21/h4-7,16-17,21H,8-13H2,1-3H3/t16-,17-/m1/s1
• InChIKey: KGXDXCPJPMUCDA-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[3-(4-methylphenyl)propanoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0298066
• LogD (pH = 7.4): -0.5470721
• Log P: 1.2636396
• 摩尔折射率: 90.4942 cm^3
• 极化性: 34.976475 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.59
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6