(3aR,6aR)-2-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 376828
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CCc1cn(nc1)C)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)CCc1cnn(c1)C)C(=O)O
• InChI: InChI=1S/C17H24N4O3/c1-3-6-20-9-14-10-21(12-17(14,11-20)16(23)24)15(22)5-4-13-7-18-19(2)8-13/h3,7-8,14H,1,4-6,9-12H2,2H3,(H,23,24)/t14-,17-/m1/s1
• InChIKey: OZCBTOYKDPWGSU-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[3-(1-methylpyrazol-4-yl)propanoyl]-5-(prop-2-en-1-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-allyl-5-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1993904
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6194758
• LogD (pH = 7.4): -2.6258538
• Log P: -2.618451
• 摩尔折射率: 101.3179 cm^3
• 极化性: 34.420822 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.08
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6