2-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluoropiperidine-1-carbonyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 710182
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: N1(C(=O)c2c(c(C(=O)N3CCC(CC3)F)ccc2)C1)CC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CN1Cc2c(C1=O)cccc2C(=O)N1CCC(CC1)F
• InChI: InChI=1S/C21H28FN3O2/c1-2-23-10-4-5-16(23)13-25-14-19-17(6-3-7-18(19)21(25)27)20(26)24-11-8-15(22)9-12-24/h3,6-7,15-16H,2,4-5,8-14H2,1H3
• InChIKey: DUIJEEOLTNQPPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluoropiperidine-1-carbonyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluoropiperidine-1-carbonyl)-3H-isoindol-1-one
• 别名: 2-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(4-fluoropiperidin-1-yl)carbonyl]isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 14.897951
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5861602
• LogD (pH = 7.4): 0.14414155
• Log P: 1.3706263
• 摩尔折射率: 104.3673 cm^3
• 极化性: 38.97825 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.3
• LOG S: -3.49
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4