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

• ChemBase编号: 716684
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: N1=C(C(=O)N[C@H]2C[C@@H]3N(C2)CCN(C3)C)CCC(=O)N1C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)C1=NN(C(=O)CC1)C
• InChI: InChI=1S/C14H23N5O2/c1-17-5-6-19-8-10(7-11(19)9-17)15-14(21)12-3-4-13(20)18(2)16-12/h10-11H,3-9H2,1-2H3,(H,15,21)/t10-,11-/m0/s1
• InChIKey: CGIYXVZZNVWTBJ-QWRGUYRKSA-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-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
• 别名: 1-methyl-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.086929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9584074
• LogD (pH = 7.4): -2.244668
• Log P: -0.94856286
• 摩尔折射率: 79.0839 cm^3
• 极化性: 30.560646 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: -2.88
• LOG S: -0.19
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 2