(3aR,6aR)-2-(2-amino-6-methoxypyrimidin-4-yl)-5-ethyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 523696
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: [C@]12([C@@H](CN(c3nc(nc(c3)OC)N)C1)CN(C2)CC)C(=O)O
• Canonical SMILES: CCN1C[C@H]2[C@@](C1)(CN(C2)c1cc(OC)nc(n1)N)C(=O)O
• InChI: InChI=1S/C14H21N5O3/c1-3-18-5-9-6-19(8-14(9,7-18)12(20)21)10-4-11(22-2)17-13(15)16-10/h4,9H,3,5-8H2,1-2H3,(H,20,21)(H2,15,16,17)/t9-,14-/m1/s1
• InChIKey: KYIXQSJFKKHJNB-YMTOWFKASA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(2-amino-6-methoxypyrimidin-4-yl)-5-ethyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(2-amino-6-methoxypyrimidin-4-yl)-5-ethyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(2-amino-6-methoxy-4-pyrimidinyl)-5-ethylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8493872
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.2897527
• LogD (pH = 7.4): -2.1676836
• Log P: -2.1081805
• 摩尔折射率: 83.3057 cm^3
• 极化性: 30.572079 Å^3
• 极化表面积: 104.81 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: 1.06
• LOG S: -4.42
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 4