1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione

• ChemBase编号: 411706
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C18H26N2O3/c1-19(2)10-15-11-20(12-16(15)13-21)18(23)9-8-17(22)14-6-4-3-5-7-14/h3-7,15-16,21H,8-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: CIQKVSAOZHFTOI-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
• IUPAC传统名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
• 别名: 4-[(3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-1-phenylbutan-1-one

理论计算性质

JChem

• Acid pKa: 14.833761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8407779
• LogD (pH = 7.4): -1.0929655
• Log P: 0.050411474
• 摩尔折射率: 90.8405 cm^3
• 极化性: 35.10497 Å^3
• 极化表面积: 60.85 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: 0.37
• LOG S: -1.84
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7