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

• ChemBase编号: 616328
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1c([nH]nc1C)C)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C16H22N4O3/c1-4-5-20-9-16(15(22)23)8-19(7-13(16)14(20)21)6-12-10(2)17-18-11(12)3/h4,13H,1,5-9H2,2-3H3,(H,17,18)(H,22,23)/t13-,16-/m0/s1
• InChIKey: BPZYDRBRJLJIEE-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-allyl-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.47
• 极化表面积: 89.53 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.3557491
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8545444
• LogD (pH = 7.4): -2.8559337
• Log P: -2.8527987
• 摩尔折射率: 86.5348 cm^3
• 极化性: 32.51049 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5