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

• ChemBase编号: 331611
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(C(=O)Cc2cc3c(cc2)cccc3)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H26N2O2/c1-21(2)11-18-12-22(13-19(18)14-23)20(24)10-15-7-8-16-5-3-4-6-17(16)9-15/h3-9,18-19,23H,10-14H2,1-2H3/t18-,19-/m1/s1
• InChIKey: RBBAWHRWMJWERV-RTBURBONSA-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-(naphthalen-2-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(naphthalen-2-yl)ethanone
• 别名: [(3R*,4R*)-4-[(dimethylamino)methyl]-1-(2-naphthylacetyl)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): -1.9983197
• LogD (pH = 7.4): -0.51558536
• Log P: 1.2951262
• 摩尔折射率: 97.3022 cm^3
• 极化性: 38.90721 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.97
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5