3-({1-[3-(2-methylphenyl)propanoyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 437281
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)CCc2c(C)cccc2)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)CCc1ccccc1C
• InChI: InChI=1S/C22H26N2O2/c1-16-5-2-3-7-19(16)9-10-21(25)24-12-11-18(15-24)13-17-6-4-8-20(14-17)22(23)26/h2-8,14,18H,9-13,15H2,1H3,(H2,23,26)
• InChIKey: GTBMVHYTQYXUIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[3-(2-methylphenyl)propanoyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[3-(2-methylphenyl)propanoyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-({1-[3-(2-methylphenyl)propanoyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.491277
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.409176
• LogD (pH = 7.4): 3.4091768
• Log P: 3.4091768
• 摩尔折射率: 104.4104 cm^3
• 极化性: 39.731636 Å^3
• 极化表面积: 63.4 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: 2
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.66
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 6