N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 730360
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(=O)c(C(=O)N[C@H]2C[C@@H]3N(C2)CCN(C3)C)cnc2n1c(ccc2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C18H23N5O2/c1-12-4-3-5-16-19-9-15(18(25)23(12)16)17(24)20-13-8-14-11-21(2)6-7-22(14)10-13/h3-5,9,13-14H,6-8,10-11H2,1-2H3,(H,20,24)/t13-,14-/m0/s1
• InChIKey: VOYHEJHGZKFSLT-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]-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-6-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: 6-methyl-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.129226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4517791
• LogD (pH = 7.4): -1.7645086
• Log P: -0.38215142
• 摩尔折射率: 97.8474 cm^3
• 极化性: 36.44932 Å^3
• 极化表面积: 68.25 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: -0.77
• LOG S: -2.34
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 2