N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetamide

• ChemBase编号: 781810
• 分子式: C16H26N4O4
• 平均质量: 338.40204
• 单一同位素质量: 338.19540533
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](C2)NC(=O)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)CC(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C16H26N4O4/c1-10-5-19(6-11(2)24-10)8-14(21)17-12-4-13-16(23)18(3)9-15(22)20(13)7-12/h10-13H,4-9H2,1-3H3,(H,17,21)/t10-,11+,12-,13+/m1/s1
• InChIKey: ZZKUUKVEGMFFKE-XQHKEYJVSA-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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetamide
• IUPAC传统名: N-[(7R,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetamide
• 别名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[(7R,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.253365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.753305
• LogD (pH = 7.4): -2.0951917
• Log P: -2.0750453
• 摩尔折射率: 86.447 cm^3
• 极化性: 33.950016 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.76
• LOG S: -1.48
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3