1-{2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-oxoethyl}-3-methyl-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 780491
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1(c(=O)n(nc1C)CC(=O)N1C[C@H]2[C@@H](C1)CC=CC2)CCc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)Cn1nc(n(c1=O)CCc1ccccc1)C
• InChI: InChI=1S/C21H26N4O2/c1-16-22-25(21(27)24(16)12-11-17-7-3-2-4-8-17)15-20(26)23-13-18-9-5-6-10-19(18)14-23/h2-8,18-19H,9-15H2,1H3/t18-,19+
• InChIKey: WIHQVUKZEBZBKC-KDURUIRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 105.0274 cm^3
• 极化性: 39.80598 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.5708685
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2182539
• LogD (pH = 7.4): 2.2182539
• Log P: 2.2182539

Provided by Chembridge

• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.18