3-(2,3-dihydro-1H-isoindol-2-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide

• ChemBase编号: 547388
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: N1(Cc2c(C1)cccc2)c1cc(C(=O)NCC2CN(CC2)C)ccc1
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1cccc(c1)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O/c1-23-10-9-16(13-23)12-22-21(25)17-7-4-8-20(11-17)24-14-18-5-2-3-6-19(18)15-24/h2-8,11,16H,9-10,12-15H2,1H3,(H,22,25)
• InChIKey: UHWVBKNBFIDQLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-isoindol-2-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
• IUPAC传统名: 3-(1,3-dihydroisoindol-2-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
• 别名: 3-(1,3-dihydro-2H-isoindol-2-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.092241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5028508
• LogD (pH = 7.4): 1.0734419
• Log P: 2.7157013
• 摩尔折射率: 103.1982 cm^3
• 极化性: 38.700565 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.04
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4