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

• ChemBase编号: 830005
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: [C@]12([C@@H](CN(C1)c1ncccn1)CN(C2)Cc1nc(c[nH]1)C)C(=O)O
• Canonical SMILES: Cc1c[nH]c(n1)CN1C[C@H]2[C@@](C1)(CN(C2)c1ncccn1)C(=O)O
• InChI: InChI=1S/C16H20N6O2/c1-11-5-19-13(20-11)8-21-6-12-7-22(15-17-3-2-4-18-15)10-16(12,9-21)14(23)24/h2-5,12H,6-10H2,1H3,(H,19,20)(H,23,24)/t12-,16-/m1/s1
• InChIKey: BCZCPCAADABEPK-MLGOLLRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.446017
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7249663
• LogD (pH = 7.4): -2.8990417
• Log P: -2.7234066
• 摩尔折射率: 88.2524 cm^3
• 极化性: 33.216385 Å^3
• 极化表面积: 98.24 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: -1.78
• LOG S: -3.45
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 4