(5S,9aS,9bS)-5-[3-(3-fluorophenyl)-1H-pyrazol-4-yl]-2-(3-methoxyphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 396059
• 分子式: C25H25FN4O2
• 平均质量: 432.4900032
• 单一同位素质量: 432.19615428
• SMILES: C1(=O)[C@@]23N([C@H](c4c(n[nH]c4)c4cc(F)ccc4)C[C@H]2CN1c1cc(OC)ccc1)CCC3
• Canonical SMILES: COc1cccc(c1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C25H25FN4O2/c1-32-20-8-3-7-19(13-20)29-15-17-12-22(30-10-4-9-25(17,30)24(29)31)21-14-27-28-23(21)16-5-2-6-18(26)11-16/h2-3,5-8,11,13-14,17,22H,4,9-10,12,15H2,1H3,(H,27,28)/t17-,22-,25-/m0/s1
• InChIKey: QISMBIDMAUVXMD-WVBBGBOVSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[3-(3-fluorophenyl)-1H-pyrazol-4-yl]-2-(3-methoxyphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[3-(3-fluorophenyl)-1H-pyrazol-4-yl]-2-(3-methoxyphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[3-(3-fluorophenyl)-1H-pyrazol-4-yl]-2-(3-methoxyphenyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 14.382793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8635106
• LogD (pH = 7.4): 2.6278148
• Log P: 3.6609883
• 摩尔折射率: 119.7121 cm^3
• 极化性: 46.952065 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.3
• LOG S: -4.75
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3