(3aR,7aS)-2-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 637555
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2C[C@H]3[C@@H](C2)CC=CC3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1nc(cc1C)C)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C20H23N3O/c1-14-11-15(2)23(21-14)19-9-7-16(8-10-19)20(24)22-12-17-5-3-4-6-18(17)13-22/h3-4,7-11,17-18H,5-6,12-13H2,1-2H3/t17-,18+
• InChIKey: PGMSQRNIMKYVST-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-2-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8859065
• LogD (pH = 7.4): 2.8872046
• Log P: 2.887221
• 摩尔折射率: 98.0333 cm^3
• 极化性: 36.803905 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.07
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2