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

• ChemBase编号: 392081
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: [C@]12([C@H](C(=O)N(C2)CC2CC2)CN(c2c(C(=O)N)cccn2)C1)C(=O)O
• Canonical SMILES: O=C1N(CC2CC2)C[C@@]2([C@H]1CN(C2)c1ncccc1C(=O)N)C(=O)O
• InChI: InChI=1S/C17H20N4O4/c18-13(22)11-2-1-5-19-14(11)20-7-12-15(23)21(6-10-3-4-10)9-17(12,8-20)16(24)25/h1-2,5,10,12H,3-4,6-9H2,(H2,18,22)(H,24,25)/t12-,17-/m0/s1
• InChIKey: DMVZOHLUKRXESC-SJCJKPOMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7749715
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0161538
• LogD (pH = 7.4): -3.5026283
• Log P: -1.6159443
• 摩尔折射率: 89.0064 cm^3
• 极化性: 33.32248 Å^3
• 极化表面积: 116.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.71
• 极化表面积: 116.83 Å^2
• 可自由旋转的化学键: 5