1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 757757
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: N1(C[C@@H]2[C@H](C1)CCN2C)C(=O)CCCc1c[nH]nc1
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)CCCc1cn[nH]c1
• InChI: InChI=1S/C14H22N4O/c1-17-6-5-12-9-18(10-13(12)17)14(19)4-2-3-11-7-15-16-8-11/h7-8,12-13H,2-6,9-10H2,1H3,(H,15,16)/t12-,13+/m0/s1
• InChIKey: FIHKHHVNFCZBGF-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: (3aS,6aS)-1-methyl-5-[4-(1H-pyrazol-4-yl)butanoyl]octahydropyrrolo[3,4-b]pyrrole

理论计算性质

Provided by Chembridge

• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.5

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.318201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5706947
• LogD (pH = 7.4): -0.8506404
• Log P: 0.417362
• 摩尔折射率: 75.1411 cm^3
• 极化性: 28.671865 Å^3
• 极化表面积: 52.23 Å^2