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

• ChemBase编号: 436027
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1n[nH]c(c1)CC(C)C)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1n[nH]c(c1)CC(C)C)C(=O)O
• InChI: InChI=1S/C18H26N4O3/c1-4-5-22-11-18(17(24)25)10-21(9-15(18)16(22)23)8-14-7-13(19-20-14)6-12(2)3/h4,7,12,15H,1,5-6,8-11H2,2-3H3,(H,19,20)(H,24,25)/t15-,18-/m0/s1
• InChIKey: LUFSFMGHZYRSLS-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-{[5-(2-methylpropyl)-1H-pyrazol-3-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-{[5-(2-methylpropyl)-1H-pyrazol-3-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-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0784025
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6420339
• LogD (pH = 7.4): -1.700259
• Log P: -1.6429032
• 摩尔折射率: 95.0947 cm^3
• 极化性: 36.255325 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.48
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 7