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

• ChemBase编号: 864519
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: c1(n2c(nn1)CCCC2)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)c1nnc2n1CCCC2
• InChI: InChI=1S/C15H24N6O/c1-19-6-7-20-9-11(8-12(20)10-19)16-15(22)14-18-17-13-4-2-3-5-21(13)14/h11-12H,2-10H2,1H3,(H,16,22)/t11-,12-/m0/s1
• InChIKey: IJDPNPPVTMMDMO-RYUDHWBXSA-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-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• 别名: N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.903744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6891263
• LogD (pH = 7.4): -1.9487028
• Log P: -0.7617692
• 摩尔折射率: 85.821 cm^3
• 极化性: 31.94342 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: -0.85
• LOG S: -2.0
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2