(3aR,6aR)-2-methyl-N-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 776470
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCCN1N=C(CCC1=O)c1ccccc1
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCN1N=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C20H27N5O2/c1-24-12-16-11-21-13-20(16,14-24)19(27)22-9-10-25-18(26)8-7-17(23-25)15-5-3-2-4-6-15/h2-6,16,21H,7-14H2,1H3,(H,22,27)/t16-,20-/m1/s1
• InChIKey: SNQXTIUPRZWHOE-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-methyl-N-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-methyl-N-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)ethyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-methyl-N-[2-(6-oxo-3-phenyl-5,6-dihydropyridazin-1(4H)-yl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.533632
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.0953035
• LogD (pH = 7.4): -4.065059
• Log P: -0.46481284
• 摩尔折射率: 103.643 cm^3
• 极化性: 40.11288 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.15
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5