1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 631713
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1(nc(c(c1C)C(=O)C)C)C(CC(=O)N1C[C@H]2[C@@H](C1)CC=CC2)C
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)CC(n1nc(c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C19H27N3O2/c1-12(22-14(3)19(15(4)23)13(2)20-22)9-18(24)21-10-16-7-5-6-8-17(16)11-21/h5-6,12,16-17H,7-11H2,1-4H3/t12?,16-,17+
• InChIKey: ITGBUNQXPCOBNG-MYFMFCSTSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)butan-1-one
• 别名: 1-(1-{3-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-1-methyl-3-oxopropyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.32417
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2603093
• LogD (pH = 7.4): 1.260891
• Log P: 1.2608984
• 摩尔折射率: 106.9244 cm^3
• 极化性: 36.01316 Å^3

Provided by Chembridge

• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.02