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

• ChemBase编号: 824768
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(nn(c1)CC)C)COCc1ccccc1
• Canonical SMILES: CCn1cc(c(n1)C)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)COCc1ccccc1
• InChI: InChI=1S/C22H29N5O3/c1-3-26-11-17(15(2)25-26)10-23-18-9-20-21(28)24-19(22(29)27(20)12-18)14-30-13-16-7-5-4-6-8-16/h4-8,11,18-20,23H,3,9-10,12-14H2,1-2H3,(H,24,28)/t18-,19-,20-/m0/s1
• InChIKey: KQYIGXBPMJJJBJ-UFYCRDLUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.714908
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3622847
• LogD (pH = 7.4): -0.65313905
• Log P: 0.33882952
• 摩尔折射率: 123.7975 cm^3
• 极化性: 43.69792 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: 1.52
• LOG S: -2.12
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7