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

• ChemBase编号: 784257
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• InChI: InChI=1S/C19H30N4O2/c1-4-6-7-17-20-23(19(25)22(17)5-2)13-18(24)21-11-15-9-8-14(3)10-16(15)12-21/h8,15-16H,4-7,9-13H2,1-3H3/t15-,16+/m1/s1
• InChIKey: GLQXWZHFPBGRFF-CVEARBPZSA-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}-3-butyl-4-ethyl-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}-5-butyl-4-ethyl-1,2,4-triazol-3-one
• 别名: 5-butyl-4-ethyl-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: 15.57086
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3949618
• LogD (pH = 7.4): 2.3949618
• Log P: 2.3949618
• 摩尔折射率: 98.5193 cm^3
• 极化性: 37.585552 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.49
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 6