N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

• ChemBase编号: 512242
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C16H26N6O/c1-20-7-8-21-10-12(9-13(21)11-20)17-16(23)15-19-18-14-5-3-2-4-6-22(14)15/h12-13H,2-11H2,1H3,(H,17,23)/t12-,13-/m0/s1
• InChIKey: JLAYBKIPKGIWNF-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• 别名: N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.903907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2445612
• LogD (pH = 7.4): -1.5041388
• Log P: -0.31720048
• 摩尔折射率: 90.422 cm^3
• 极化性: 33.778763 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.58
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2