(3R,7S,8aS)-7-{[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-3-[(4-hydroxyphenyl)methyl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 466298
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(nn(c1)CC)C)Cc1ccc(cc1)O
• Canonical SMILES: CCn1cc(c(n1)C)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C21H27N5O3/c1-3-25-11-15(13(2)24-25)10-22-16-9-19-20(28)23-18(21(29)26(19)12-16)8-14-4-6-17(27)7-5-14/h4-7,11,16,18-19,22,27H,3,8-10,12H2,1-2H3,(H,23,28)/t16-,18+,19-/m0/s1
• InChIKey: ZKGWFCWHZGZWFL-UHOSZYNNSA-N

名称和登记号

名称

• IUPAC标准名: (3R,7S,8aS)-7-{[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-3-[(4-hydroxyphenyl)methyl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,7S,8aS)-7-{[(1-ethyl-3-methylpyrazol-4-yl)methyl]amino}-3-[(4-hydroxyphenyl)methyl]-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (3R,7S,8aS)-7-{[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-3-(4-hydroxybenzyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 9.514087
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.32887
• LogD (pH = 7.4): -0.6224471
• Log P: 0.16247083
• 摩尔折射率: 119.4899 cm^3
• 极化性: 41.777668 Å^3
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.62
• LOG S: -1.33
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 5