(3aS,6aS)-N,N-dimethyl-5-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-octahydropyrrolo[2,3-c]pyrrole-1-carboxamide

• ChemBase编号: 726161
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(C(=O)N2C[C@H]3N(C(=O)N(C)C)CC[C@H]3C2)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: CN(C(=O)N1CC[C@@H]2[C@H]1CN(C2)C(=O)c1[nH]nc(c1)c1cccn1C)C
• InChI: InChI=1S/C18H24N6O2/c1-21(2)18(26)24-8-6-12-10-23(11-16(12)24)17(25)14-9-13(19-20-14)15-5-4-7-22(15)3/h4-5,7,9,12,16H,6,8,10-11H2,1-3H3,(H,19,20)/t12-,16+/m0/s1
• InChIKey: CWXWNNMFKPQOKP-BLLLJJGKSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-N,N-dimethyl-5-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-octahydropyrrolo[2,3-c]pyrrole-1-carboxamide
• IUPAC传统名: (3aS,6aS)-N,N-dimethyl-5-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide
• 别名: (3aS,6aS)-N,N-dimethyl-5-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}hexahydropyrrolo[3,4-b]pyrrole-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 9.346482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0653272
• LogD (pH = 7.4): 0.06063338
• Log P: 0.06539835
• 摩尔折射率: 98.8037 cm^3
• 极化性: 37.860374 Å^3
• 极化表面积: 77.47 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: 3
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.48
• 极化表面积: 77.47 Å^2
• 可自由旋转的化学键: 2