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

• ChemBase编号: 495722
• 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=C(C2)C)Cc1ccccc1
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)Cn1nc(n(c1=O)Cc1ccccc1)C
• InChI: InChI=1S/C21H26N4O2/c1-15-8-9-18-12-23(13-19(18)10-15)20(26)14-25-21(27)24(16(2)22-25)11-17-6-4-3-5-7-17/h3-8,18-19H,9-14H2,1-2H3/t18-,19+/m1/s1
• InChIKey: VPKQCKSEWPECDH-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.570861
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1729538
• LogD (pH = 7.4): 2.1729538
• Log P: 2.1729538
• 摩尔折射率: 104.5544 cm^3
• 极化性: 39.803867 Å^3
• 极化表面积: 56.22 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: 1.71
• LOG S: -3.33
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4