N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-N'-(3,5-dimethylphenyl)propanediamide

• ChemBase编号: 715084
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](C2)NC(=O)CC(=O)Nc1cc(cc(c1)C)C
• Canonical SMILES: O=C(CC(=O)Nc1cc(C)cc(c1)C)N[C@@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C19H24N4O4/c1-11-4-12(2)6-13(5-11)20-16(24)8-17(25)21-14-7-15-19(27)22(3)10-18(26)23(15)9-14/h4-6,14-15H,7-10H2,1-3H3,(H,20,24)(H,21,25)/t14-,15+/m1/s1
• InChIKey: XVYOTIWUKUFCEE-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-N'-(3,5-dimethylphenyl)propanediamide
• IUPAC传统名: N-[(7R,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-N'-(3,5-dimethylphenyl)propanediamide
• 别名: N-(3,5-dimethylphenyl)-N'-[(7R,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]malonamide

理论计算性质

JChem

• Acid pKa: 13.151422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22782029
• LogD (pH = 7.4): -0.22782104
• Log P: -0.22782028
• 摩尔折射率: 99.8097 cm^3
• 极化性: 37.550842 Å^3
• 极化表面积: 98.82 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: 4
• 质子供体: 2
• Log P: -1.07
• LOG S: -2.31
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 4