(3aS,6aS)-2-[(5-cyano-1-methyl-1H-pyrrol-3-yl)methyl]-5-cyclobutanecarbonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 602109
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1cn(c(c1)C#N)C)C(=O)O
• Canonical SMILES: N#Cc1cc(cn1C)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C19H24N4O3/c1-21-7-13(5-16(21)6-20)8-22-9-15-10-23(17(24)14-3-2-4-14)12-19(15,11-22)18(25)26/h5,7,14-15H,2-4,8-12H2,1H3,(H,25,26)/t15-,19-/m0/s1
• InChIKey: VYEFBBXXJWGONH-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(5-cyano-1-methyl-1H-pyrrol-3-yl)methyl]-5-cyclobutanecarbonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(5-cyano-1-methylpyrrol-3-yl)methyl]-5-cyclobutanecarbonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(5-cyano-1-methyl-1H-pyrrol-3-yl)methyl]-5-(cyclobutylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9833155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0283022
• LogD (pH = 7.4): -2.0404859
• Log P: -2.0279264
• 摩尔折射率: 95.7963 cm^3
• 极化性: 36.670746 Å^3
• 极化表面积: 89.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.55
• 极化表面积: 89.57 Å^2
• 可自由旋转的化学键: 4