3-(2,3-dihydro-1H-isoindol-2-yl)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 410896
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)CCN2Cc3c(C2)cccc3)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)CCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H28N2O2/c26-17-19-7-5-18(6-8-19)13-20-9-12-25(14-20)23(27)10-11-24-15-21-3-1-2-4-22(21)16-24/h1-8,20,26H,9-17H2
• InChIKey: UBJJZMUGLUMLMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-isoindol-2-yl)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(1,3-dihydroisoindol-2-yl)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)propan-1-one
• 别名: [4-({1-[3-(1,3-dihydro-2H-isoindol-2-yl)propanoyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17642434
• LogD (pH = 7.4): 1.935397
• Log P: 2.6030686
• 摩尔折射率: 109.0794 cm^3
• 极化性: 42.07629 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: 2.69
• LOG S: -4.15
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6