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

• ChemBase编号: 833254
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cc(c(cc1)C)C)[C@H](O)C
• Canonical SMILES: C[C@H]([C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccc(c(c1)C)C)O
• InChI: InChI=1S/C18H25N3O3/c1-10-4-5-13(6-11(10)2)8-19-14-7-15-17(23)20-16(12(3)22)18(24)21(15)9-14/h4-6,12,14-16,19,22H,7-9H2,1-3H3,(H,20,23)/t12-,14+,15+,16+/m1/s1
• InChIKey: ANYYGNYGXBUMLB-OEAJRASXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.879099
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5371234
• LogD (pH = 7.4): -1.0623167
• Log P: 0.40882632
• 摩尔折射率: 90.6914 cm^3
• 极化性: 35.387627 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 1.31
• LOG S: -1.25
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4