N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 748014
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)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)c1ccc(n(c1=O)C)C(C)C
• InChI: InChI=1S/C18H28N4O2/c1-12(2)16-6-5-15(18(24)21(16)4)17(23)19-13-9-14-11-20(3)7-8-22(14)10-13/h5-6,12-14H,7-11H2,1-4H3,(H,19,23)/t13-,14-/m0/s1
• InChIKey: MZTXWASPOCMHJW-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]-1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-6-isopropyl-1-methyl-2-oxopyridine-3-carboxamide
• 别名: 6-isopropyl-1-methyl-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.398694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.861813
• LogD (pH = 7.4): -1.1745421
• Log P: 0.20781547
• 摩尔折射率: 96.8559 cm^3
• 极化性: 36.684376 Å^3
• 极化表面积: 55.89 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: 1
• Log P: -0.32
• LOG S: -2.66
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 3