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

• ChemBase编号: 398486
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: N1(CC(=O)N(CC2CN(c3ccccc3)CC2)C)Cc2c(C1)cccc2
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)CN1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H27N3O/c1-23(13-18-11-12-25(14-18)21-9-3-2-4-10-21)22(26)17-24-15-19-7-5-6-8-20(19)16-24/h2-10,18H,11-17H2,1H3
• InChIKey: GDPQONYYRJFUIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.586537
• LogD (pH = 7.4): 2.7082374
• Log P: 2.7597778
• 摩尔折射率: 106.9233 cm^3
• 极化性: 40.771294 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.02
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5