(3aR,6aR)-2-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-5-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 862523
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: [C@]12([C@@H](CN(C1)c1ncccn1)CN(C2)Cc1c(c(=O)c(c[nH]1)C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)c1ncccn1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C19H23N5O3/c1-12-6-22-15(13(2)16(12)25)9-23-7-14-8-24(18-20-4-3-5-21-18)11-19(14,10-23)17(26)27/h3-6,14H,7-11H2,1-2H3,(H,22,25)(H,26,27)/t14-,19-/m1/s1
• InChIKey: PZBAOUSAVDUSKP-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-5-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-5-(pyrimidin-2-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-5-pyrimidin-2-ylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5119715
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.8978456
• LogD (pH = 7.4): -1.94726
• Log P: -1.8969029
• 摩尔折射率: 102.1986 cm^3
• 极化性: 37.920746 Å^3
• 极化表面积: 98.66 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: 6
• 质子供体: 2
• Log P: 1.52
• LOG S: -5.26
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 4