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

• ChemBase编号: 663933
• 分子式: C25H26ClN5O3
• 平均质量: 479.95864
• 单一同位素质量: 479.1724174
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cn(nc1)c1cc(Cl)ccc1)COCc1ccccc1
• Canonical SMILES: Clc1cccc(c1)n1ncc(c1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)COCc1ccccc1
• InChI: InChI=1S/C25H26ClN5O3/c26-19-7-4-8-21(9-19)31-13-18(12-28-31)11-27-20-10-23-24(32)29-22(25(33)30(23)14-20)16-34-15-17-5-2-1-3-6-17/h1-9,12-13,20,22-23,27H,10-11,14-16H2,(H,29,32)/t20-,22-,23-/m0/s1
• InChIKey: SLZUMDJSRCZYKG-PMVMPFDFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.752979
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.54158926
• LogD (pH = 7.4): 1.1777817
• Log P: 2.1126544
• 摩尔折射率: 128.7205 cm^3
• 极化性: 50.462486 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.63
• LOG S: -3.7
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8