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

• ChemBase编号: 700011
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: N1(C(=O)c2ccc(n3nccc3)cc2)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H21N3O/c1-14-3-4-16-12-21(13-17(16)11-14)19(23)15-5-7-18(8-6-15)22-10-2-9-20-22/h2-3,5-10,16-17H,4,11-13H2,1H3/t16-,17+/m1/s1
• InChIKey: LAYDSZNLCFPGIQ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-5-methyl-2-[4-(1H-pyrazol-1-yl)benzoyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-5-methyl-2-[4-(pyrazol-1-yl)benzoyl]-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-5-methyl-2-[4-(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): 2.7995934
• LogD (pH = 7.4): 2.7996502
• Log P: 2.799651
• 摩尔折射率: 92.5741 cm^3
• 极化性: 35.121105 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: 2.63
• LOG S: -3.69
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2