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

• ChemBase编号: 510541
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)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]cn1
• InChI: InChI=1S/C18H20N4O/c1-12-2-3-15-9-22(10-16(15)8-12)18(23)14-6-4-13(5-7-14)17-19-11-20-21-17/h2,4-7,11,15-16H,3,8-10H2,1H3,(H,19,20,21)/t15-,16+/m1/s1
• InChIKey: MSHBGAZFKJJTIM-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.440629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6549683
• LogD (pH = 7.4): 2.6511955
• Log P: 2.65506
• 摩尔折射率: 102.485 cm^3
• 极化性: 34.234253 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.71
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2