N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamide

• ChemBase编号: 642321
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c12n(nc(n1)CC(=O)N[C@H]1C[C@@H]3N(C1)CCN(C3)C)c(cc(n2)C)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)Cc1nn2c(n1)nc(cc2C)C
• InChI: InChI=1S/C17H25N7O/c1-11-6-12(2)24-17(18-11)20-15(21-24)8-16(25)19-13-7-14-10-22(3)4-5-23(14)9-13/h6,13-14H,4-5,7-10H2,1-3H3,(H,19,25)/t13-,14-/m0/s1
• InChIKey: NLERTCSFAVGYNX-KBPBESRZSA-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]-2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamide
• 别名: 2-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.190479
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6730886
• LogD (pH = 7.4): -0.9218514
• Log P: 0.38457912
• 摩尔折射率: 107.3395 cm^3
• 极化性: 36.28167 Å^3
• 极化表面积: 78.66 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: 6
• 质子供体: 1
• Log P: -1.01
• LOG S: -2.15
• 极化表面积: 78.66 Å^2
• 可自由旋转的化学键: 3