3-(methoxymethyl)-N-(2-phenylphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 587352
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(N1CC(CC1)COC)Nc1c(c2ccccc2)cccc1
• Canonical SMILES: COCC1CCN(C1)C(=O)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C19H22N2O2/c1-23-14-15-11-12-21(13-15)19(22)20-18-10-6-5-9-17(18)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,20,22)
• InChIKey: HTFFFNQILAUQFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methoxymethyl)-N-(2-phenylphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(methoxymethyl)-N-(2-phenylphenyl)pyrrolidine-1-carboxamide
• 别名: N-biphenyl-2-yl-3-(methoxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.781904
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.990763
• LogD (pH = 7.4): 2.9907613
• Log P: 2.990763
• 摩尔折射率: 93.121 cm^3
• 极化性: 36.48976 Å^3
• 极化表面积: 41.57 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: 2.53
• LOG S: -3.62
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4