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

• ChemBase编号: 539818
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: [C@]12([C@@H](CN(c3nc(nc(c3)N)N3CCOCC3)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@H]2[C@@](C1)(CN(C2)c1cc(N)nc(n1)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C16H24N6O3/c1-20-7-11-8-22(10-16(11,9-20)14(23)24)13-6-12(17)18-15(19-13)21-2-4-25-5-3-21/h6,11H,2-5,7-10H2,1H3,(H,23,24)(H2,17,18,19)/t11-,16-/m1/s1
• InChIKey: LWFVGXQFKBSRAA-BDJLRTHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9004538
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -3.4544063
• LogD (pH = 7.4): -2.4496357
• Log P: -2.4138918
• 摩尔折射率: 95.597 cm^3
• 极化性: 34.686035 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.55
• LOG S: -4.28
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 3