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

• ChemBase编号: 431901
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: N1(C(=O)CCc2nc([nH]n2)C)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)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C15H22N4O/c1-10-3-4-12-8-19(9-13(12)7-10)15(20)6-5-14-16-11(2)17-18-14/h3,12-13H,4-9H2,1-2H3,(H,16,17,18)/t12-,13+/m1/s1
• InChIKey: SRJLOWMKJCTDCB-OLZOCXBDSA-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]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: (3aR*,7aS*)-5-methyl-2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2744415
• LogD (pH = 7.4): 1.2674658
• Log P: 1.2752376
• 摩尔折射率: 79.7761 cm^3
• 极化性: 29.629757 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.6
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3