(7S,8aS)-7-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]-2-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 693737
• 分子式: C13H17N5O3
• 平均质量: 291.30578
• 单一同位素质量: 291.13313943
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@@H](C2)Nc1oc(nn1)C1CC1
• Canonical SMILES: CN1CC(=O)N2[C@H](C1=O)C[C@@H](C2)Nc1nnc(o1)C1CC1
• InChI: InChI=1S/C13H17N5O3/c1-17-6-10(19)18-5-8(4-9(18)12(17)20)14-13-16-15-11(21-13)7-2-3-7/h7-9H,2-6H2,1H3,(H,14,16)/t8-,9-/m0/s1
• InChIKey: BSOUNLYHOFOFPX-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: (7S,8aS)-7-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]-2-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (7S,8aS)-7-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]-2-methyl-tetrahydro-3H-pyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (7S,8aS)-7-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]-2-methylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 10.624561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7600101
• LogD (pH = 7.4): -1.7602525
• Log P: -1.7600065
• 摩尔折射率: 74.2339 cm^3
• 极化性: 27.165857 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.38
• LOG S: -0.93
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 3