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

• ChemBase编号: 471512
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)Cc1c(n(nc1)C)C1CC1)C(=O)O
• Canonical SMILES: O=C1N(CC2CC2)C[C@@]2([C@H]1CN(C2)Cc1cnn(c1C1CC1)C)C(=O)O
• InChI: InChI=1S/C19H26N4O3/c1-21-16(13-4-5-13)14(6-20-21)8-22-9-15-17(24)23(7-12-2-3-12)11-19(15,10-22)18(25)26/h6,12-13,15H,2-5,7-11H2,1H3,(H,25,26)/t15-,19-/m0/s1
• InChIKey: FKQSWEPFYJSZJV-KXBFYZLASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2297568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3881593
• LogD (pH = 7.4): -2.3916306
• Log P: -2.386984
• 摩尔折射率: 107.132 cm^3
• 极化性: 36.820435 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.78
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6