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

• ChemBase编号: 485840
• 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)C(C)(C)C)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1n[nH]c(c1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C18H26N4O3/c1-5-6-22-11-18(16(24)25)10-21(9-13(18)15(22)23)8-12-7-14(20-19-12)17(2,3)4/h5,7,13H,1,6,8-11H2,2-4H3,(H,19,20)(H,24,25)/t13-,18-/m0/s1
• InChIKey: VVXHHTOAROMZAN-UGSOOPFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 36.25452 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 2.9204164
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6314405
• LogD (pH = 7.4): -1.705734
• Log P: -1.6327454
• 摩尔折射率: 94.8148 cm^3

Provided by Chembridge

• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.33