(3aR,6aR)-2-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 450673
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: [C@]12([C@@H](CN(C(=O)c3nn(c(c3)C)CC)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C15H22N4O3/c1-4-19-10(2)5-12(16-19)13(20)18-7-11-6-17(3)8-15(11,9-18)14(21)22/h5,11H,4,6-9H2,1-3H3,(H,21,22)/t11-,15-/m1/s1
• InChIKey: NTKIATOZJWFTQZ-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(1-ethyl-5-methylpyrazole-3-carbonyl)-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9668703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8333125
• LogD (pH = 7.4): -2.836779
• Log P: -2.8327162
• 摩尔折射率: 93.0291 cm^3
• 极化性: 30.731989 Å^3
• 极化表面积: 78.67 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: 1
• Log P: -0.95
• LOG S: -1.93
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3