N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-N'-(3,5-dimethylphenyl)propanediamide

• ChemBase编号: 428543
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)CC(C1)CNC(=O)CC(=O)Nc1cc(cc(c1)C)C)C1CC1
• Canonical SMILES: O=C(CC(=O)Nc1cc(C)cc(c1)C)NCC1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C19H25N3O3/c1-12-5-13(2)7-15(6-12)21-18(24)9-17(23)20-10-14-8-19(25)22(11-14)16-3-4-16/h5-7,14,16H,3-4,8-11H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: XIKDTTHOKXDAJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-N'-(3,5-dimethylphenyl)propanediamide
• IUPAC传统名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-N'-(3,5-dimethylphenyl)propanediamide
• 别名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-N'-(3,5-dimethylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.164329
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1448201
• LogD (pH = 7.4): 1.1448194
• Log P: 1.1448202
• 摩尔折射率: 96.4724 cm^3
• 极化性: 36.28975 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 0.04
• LOG S: -3.05
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6