N'-(3-chloro-4-methylphenyl)-N-methyl-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}propanediamide

• ChemBase编号: 469059
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: C(=O)(CC(=O)Nc1cc(c(cc1)C)Cl)N(CC1CN(CC1)C(C)C)C
• Canonical SMILES: O=C(CC(=O)N(CC1CCN(C1)C(C)C)C)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C19H28ClN3O2/c1-13(2)23-8-7-15(12-23)11-22(4)19(25)10-18(24)21-16-6-5-14(3)17(20)9-16/h5-6,9,13,15H,7-8,10-12H2,1-4H3,(H,21,24)
• InChIKey: YXKSCYZZHNSOFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-chloro-4-methylphenyl)-N-methyl-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}propanediamide
• IUPAC传统名: N'-(3-chloro-4-methylphenyl)-N-[(1-isopropylpyrrolidin-3-yl)methyl]-N-methylpropanediamide
• 别名: N'-(3-chloro-4-methylphenyl)-N-[(1-isopropylpyrrolidin-3-yl)methyl]-N-methylmalonamide

理论计算性质

JChem

• Acid pKa: 13.127809
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6796496
• LogD (pH = 7.4): 0.5618158
• Log P: 2.7188382
• 摩尔折射率: 103.4634 cm^3
• 极化性: 39.26572 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.49
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6