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

• ChemBase编号: 563381
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(nn(c1)C)c1ccccc1)[C@H](O)C
• Canonical SMILES: Cn1nc(c(c1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)[C@H](O)C)c1ccccc1
• InChI: InChI=1S/C20H25N5O3/c1-12(26)17-20(28)25-11-15(8-16(25)19(27)22-17)21-9-14-10-24(2)23-18(14)13-6-4-3-5-7-13/h3-7,10,12,15-17,21,26H,8-9,11H2,1-2H3,(H,22,27)/t12-,15+,16+,17+/m1/s1
• InChIKey: ULEARGHJYYHLIS-ZCPGHIKRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.65192
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0103204
• LogD (pH = 7.4): -1.4268949
• Log P: -0.1715939
• 摩尔折射率: 114.2766 cm^3
• 极化性: 41.364372 Å^3
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.28
• LOG S: -1.46
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 5