(3aS,6aS)-5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-N,N-dimethyl-octahydropyrrolo[3,4-b]pyrrole-1-carboxamide

• ChemBase编号: 665332
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(C(=O)N(C)C)[C@@H]2CN(C(=O)CCCn3nc(cc3C)C)C[C@@H]2CC1
• Canonical SMILES: Cc1cc(n(n1)CCCC(=O)N1C[C@H]2[C@@H](C1)N(CC2)C(=O)N(C)C)C
• InChI: InChI=1S/C18H29N5O2/c1-13-10-14(2)23(19-13)8-5-6-17(24)21-11-15-7-9-22(16(15)12-21)18(25)20(3)4/h10,15-16H,5-9,11-12H2,1-4H3/t15-,16+/m0/s1
• InChIKey: UOCRXSVAWAGAMK-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-N,N-dimethyl-octahydropyrrolo[3,4-b]pyrrole-1-carboxamide
• IUPAC传统名: (3aS,6aS)-5-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-N,N-dimethyl-hexahydropyrrolo[3,4-b]pyrrole-1-carboxamide
• 别名: (3aS,6aS)-5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-N,N-dimethylhexahydropyrrolo[3,4-b]pyrrole-1(2H)-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.31361958
• LogD (pH = 7.4): -0.31059656
• Log P: -0.31055787
• 摩尔折射率: 107.869 cm^3
• 极化性: 36.72459 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.59
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4