N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 696008
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C(=O)(C(N1CCCC1)c1cnccc1)N(Cc1cc2c(CN(C2)C)cc1)C
• Canonical SMILES: CN1Cc2c(C1)cc(cc2)CN(C(=O)C(c1cccnc1)N1CCCC1)C
• InChI: InChI=1S/C22H28N4O/c1-24-15-19-8-7-17(12-20(19)16-24)14-25(2)22(27)21(26-10-3-4-11-26)18-6-5-9-23-13-18/h5-9,12-13,21H,3-4,10-11,14-16H2,1-2H3
• InChIKey: HATPKTPWALCNFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2730331
• LogD (pH = 7.4): 1.0464172
• Log P: 1.8502139
• 摩尔折射率: 109.1402 cm^3
• 极化性: 42.082184 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -1.25
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5