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

• ChemBase编号: 641877
• 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)Cc1c(nn(c1)CCC)C)C(=O)O
• Canonical SMILES: CCCn1nc(c(c1)CN1C[C@@H]2[C@](C1)(CN(C2=O)CC=C)C(=O)O)C
• InChI: InChI=1S/C18H26N4O3/c1-4-6-21-12-18(17(24)25)11-20(10-15(18)16(21)23)8-14-9-22(7-5-2)19-13(14)3/h4,9,15H,1,5-8,10-12H2,2-3H3,(H,24,25)/t15-,18-/m0/s1
• InChIKey: WBUSQMORRHZLFY-YJBOKZPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1650949
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.049821
• LogD (pH = 7.4): -2.0553815
• Log P: -2.0488625
• 摩尔折射率: 105.8737 cm^3
• 极化性: 36.175232 Å^3
• 极化表面积: 78.67 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: 1
• Log P: 1.57
• LOG S: -3.07
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7