(3aS,6aS)-5-(4-hydroxy-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carbonyl)-N,N-dimethyl-octahydropyrrolo[2,3-c]pyrrole-1-carboxamide

• ChemBase编号: 419275
• 分子式: C20H23N5O4
• 平均质量: 397.42772
• 单一同位素质量: 397.17500424
• SMILES: c1(nn(c(=O)cc1O)c1ccccc1)C(=O)N1C[C@H]2N(C(=O)N(C)C)CC[C@H]2C1
• Canonical SMILES: CN(C(=O)N1CC[C@@H]2[C@H]1CN(C2)C(=O)c1nn(c(=O)cc1O)c1ccccc1)C
• InChI: InChI=1S/C20H23N5O4/c1-22(2)20(29)24-9-8-13-11-23(12-15(13)24)19(28)18-16(26)10-17(27)25(21-18)14-6-4-3-5-7-14/h3-7,10,13,15,26H,8-9,11-12H2,1-2H3/t13-,15+/m0/s1
• InChIKey: BGLUYUVEZGQMES-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-(4-hydroxy-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carbonyl)-N,N-dimethyl-octahydropyrrolo[2,3-c]pyrrole-1-carboxamide
• IUPAC传统名: (3aS,6aS)-5-(4-hydroxy-6-oxo-1-phenylpyridazine-3-carbonyl)-N,N-dimethyl-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide
• 别名: (3aS,6aS)-5-[(4-hydroxy-6-oxo-1-phenyl-1,6-dihydropyridazin-3-yl)carbonyl]-N,N-dimethylhexahydropyrrolo[3,4-b]pyrrole-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 5.3108473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15439428
• LogD (pH = 7.4): -1.8259654
• Log P: 0.2512542
• 摩尔折射率: 106.5014 cm^3
• 极化性: 39.84559 Å^3
• 极化表面积: 96.76 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: -0.45
• LOG S: -3.02
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 2