3-{1-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 415128
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)[C@H]2[C@@H]3N(CCC2)CCCC3)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H33N5O2/c1-3-25-18(21-22(2)20(25)27)15-9-13-24(14-10-15)19(26)16-7-6-12-23-11-5-4-8-17(16)23/h15-17H,3-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: VHONNLGWDGJUSK-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{1-[(1R,9aR)-octahydro-2H-quinolizin-1-ylcarbonyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.680951
• LogD (pH = 7.4): -0.078925505
• Log P: 1.5104883
• 摩尔折射率: 105.0896 cm^3
• 极化性: 40.473675 Å^3
• 极化表面积: 59.46 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: 4
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.54
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 3