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

• ChemBase编号: 366620
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: N1(C[C@@H]2[C@H](C1)CCN2C)C(=O)CCc1n[nH]c(c1C)C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C15H24N4O/c1-10-11(2)16-17-13(10)4-5-15(20)19-8-12-6-7-18(3)14(12)9-19/h12,14H,4-9H2,1-3H3,(H,16,17)/t12-,14+/m0/s1
• InChIKey: KNQWOOJGQXIZGL-GXTWGEPZSA-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]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
• 别名: (3aS,6aS)-5-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-1-methyloctahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.42846
• LogD (pH = 7.4): -0.7083115
• Log P: 0.559692
• 摩尔折射率: 80.3072 cm^3
• 极化性: 30.356615 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.04
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3