N-{2-[(dimethylcarbamoyl)methyl]phenyl}-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 761294
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N1C(c2cc(OC)ccc2)CCC1)Nc1c(CC(=O)N(C)C)cccc1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)Nc1ccccc1CC(=O)N(C)C
• InChI: InChI=1S/C22H27N3O3/c1-24(2)21(26)15-16-8-4-5-11-19(16)23-22(27)25-13-7-12-20(25)17-9-6-10-18(14-17)28-3/h4-6,8-11,14,20H,7,12-13,15H2,1-3H3,(H,23,27)
• InChIKey: ZJZHSVXBVGZHQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(dimethylcarbamoyl)methyl]phenyl}-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-{2-[(dimethylcarbamoyl)methyl]phenyl}-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide
• 别名: N-{2-[2-(dimethylamino)-2-oxoethyl]phenyl}-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.987664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.635287
• LogD (pH = 7.4): 2.6352859
• Log P: 2.635287
• 摩尔折射率: 110.6013 cm^3
• 极化性: 41.818287 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.33
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5