(3R,7S,8aS)-3-methyl-7-{[(4-methylphenyl)methyl]amino}-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 753427
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)C
• InChI: InChI=1S/C16H21N3O2/c1-10-3-5-12(6-4-10)8-17-13-7-14-15(20)18-11(2)16(21)19(14)9-13/h3-6,11,13-14,17H,7-9H2,1-2H3,(H,18,20)/t11-,13+,14+/m1/s1
• InChIKey: VFLHARUVELPUAB-XBFCOCLRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,7S,8aS)-3-methyl-7-{[(4-methylphenyl)methyl]amino}-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,7S,8aS)-3-methyl-7-{[(4-methylphenyl)methyl]amino}-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (3R,7S,8aS)-3-methyl-7-[(4-methylbenzyl)amino]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 11.401007
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4099352
• LogD (pH = 7.4): -0.91983324
• Log P: 0.6155231
• 摩尔折射率: 79.6877 cm^3
• 极化性: 31.152113 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.5
• LOG S: -0.17
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3