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

• ChemBase编号: 431670
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)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)c1n[nH]cc1
• InChI: InChI=1S/C19H21N3O/c1-13-2-3-16-11-22(12-17(16)10-13)19(23)15-6-4-14(5-7-15)18-8-9-20-21-18/h2,4-9,16-17H,3,10-12H2,1H3,(H,20,21)/t16-,17+/m1/s1
• InChIKey: GZCBBQCKTDFFHJ-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.75927
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0509434
• LogD (pH = 7.4): 3.0510902
• Log P: 3.0510921
• 摩尔折射率: 92.664 cm^3
• 极化性: 35.814484 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 2.63
• LOG S: -3.69
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2