N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(3,4-dimethylphenoxy)acetamide

• ChemBase编号: 491552
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](C2)NC(=O)COc1cc(c(cc1)C)C
• Canonical SMILES: O=C(N[C@@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H23N3O4/c1-11-4-5-14(6-12(11)2)25-10-16(22)19-13-7-15-18(24)20(3)9-17(23)21(15)8-13/h4-6,13,15H,7-10H2,1-3H3,(H,19,22)/t13-,15+/m1/s1
• InChIKey: PMRCUIXJNBVUCM-HIFRSBDPSA-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]-2-(3,4-dimethylphenoxy)acetamide
• IUPAC传统名: N-[(7R,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-2-(3,4-dimethylphenoxy)acetamide
• 别名: 2-(3,4-dimethylphenoxy)-N-[(7R,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.128745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.03744705
• LogD (pH = 7.4): -0.03744712
• Log P: -0.03744705
• 摩尔折射率: 91.1504 cm^3
• 极化性: 35.171486 Å^3
• 极化表面积: 78.95 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: 1
• Log P: -0.01
• LOG S: -3.02
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4