4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-3-(3-methoxyphenyl)-1H-pyrazole

• ChemBase编号: 746589
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)CCN3C)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C18H22N4O2/c1-21-7-6-13-10-22(11-16(13)21)18(23)15-9-19-20-17(15)12-4-3-5-14(8-12)24-2/h3-5,8-9,13,16H,6-7,10-11H2,1-2H3,(H,19,20)/t13-,16+/m0/s1
• InChIKey: VBUAYPMJIYKZGA-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-3-(3-methoxyphenyl)-1H-pyrazole
• IUPAC传统名: 4-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-3-(3-methoxyphenyl)-1H-pyrazole
• 别名: (3aS,6aS)-5-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-1-methyloctahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• Acid pKa: 10.616255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4792318
• LogD (pH = 7.4): 0.2656635
• Log P: 1.4234637
• 摩尔折射率: 93.1151 cm^3
• 极化性: 36.401817 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.18
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3