1-[(3aS,6aS)-5-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-octahydropyrrolo[3,4-b]pyrrol-1-yl]-2-methoxyethan-1-one

• ChemBase编号: 630539
• 分子式: C14H21ClN4O4S
• 平均质量: 376.85894
• 单一同位素质量: 376.09720385
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1C[C@H]2N(C(=O)COC)CC[C@H]2C1
• Canonical SMILES: COCC(=O)N1CC[C@@H]2[C@H]1CN(C2)S(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C14H21ClN4O4S/c1-9-13(14(15)17(2)16-9)24(21,22)18-6-10-4-5-19(11(10)7-18)12(20)8-23-3/h10-11H,4-8H2,1-3H3/t10-,11+/m0/s1
• InChIKey: ZBNCAYPSPUHNCT-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,6aS)-5-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-octahydropyrrolo[3,4-b]pyrrol-1-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(3aS,6aS)-5-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)-hexahydropyrrolo[3,4-b]pyrrol-1-yl]-2-methoxyethanone
• 别名: (3aS,6aS)-5-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-(methoxyacetyl)octahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• Acid pKa: 19.790056
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0696942
• LogD (pH = 7.4): -1.069676
• Log P: -1.0696759
• 摩尔折射率: 100.3052 cm^3
• 极化性: 35.11101 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.29
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 3