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

• ChemBase编号: 510515
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: N1(C(=O)CCCn2ncnc2)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)CCCn1cncn1
• InChI: InChI=1S/C15H22N4O/c1-12-4-5-13-8-18(9-14(13)7-12)15(20)3-2-6-19-11-16-10-17-19/h4,10-11,13-14H,2-3,5-9H2,1H3/t13-,14+/m1/s1
• InChIKey: HKDXZFSFQBQLTE-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8010018
• LogD (pH = 7.4): 0.8012441
• Log P: 0.8012472
• 摩尔折射率: 90.5727 cm^3
• 极化性: 29.70833 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.46
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4