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

• ChemBase编号: 442886
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)COc2c3c(ncn2)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)COc1ncnc2c1cccc2
• InChI: InChI=1S/C18H24N4O3/c1-21(2)7-13-8-22(9-14(13)10-23)17(24)11-25-18-15-5-3-4-6-16(15)19-12-20-18/h3-6,12-14,23H,7-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: UWVJDUMJDAGRRJ-ZIAGYGMSSA-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-(quinazolin-4-yloxy)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(quinazolin-4-yloxy)ethanone
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(quinazolin-4-yloxy)acetyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.384322
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2593277
• LogD (pH = 7.4): -1.7762283
• Log P: 0.034487505
• 摩尔折射率: 95.1482 cm^3
• 极化性: 37.77272 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.91
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6