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

• ChemBase编号: 488429
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: N1(C(=O)CCn2ncnc2)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)CCn1cncn1
• InChI: InChI=1S/C14H20N4O/c1-11-2-3-12-7-17(8-13(12)6-11)14(19)4-5-18-10-15-9-16-18/h2,9-10,12-13H,3-8H2,1H3/t12-,13+/m1/s1
• InChIKey: IWPDFDOLGNBUBB-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-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: (3aR*,7aS*)-5-methyl-2-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-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): 0.5123429
• LogD (pH = 7.4): 0.5125829
• Log P: 0.51258594
• 摩尔折射率: 85.8177 cm^3
• 极化性: 27.870186 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.26
• LOG S: -2.17
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3