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

• ChemBase编号: 794921
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: [C@@]12([C@H](CN(c3nc(nc(c3)CC)N3CCOCC3)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C18H27N5O3/c1-3-14-8-15(20-17(19-14)22-4-6-26-7-5-22)23-10-13-9-21(2)11-18(13,12-23)16(24)25/h8,13H,3-7,9-12H2,1-2H3,(H,24,25)/t13-,18-/m0/s1
• InChIKey: JAFULBUEQZKIAI-UGSOOPFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0131843
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.9031894
• LogD (pH = 7.4): -1.5758275
• Log P: -1.4038023
• 摩尔折射率: 99.8015 cm^3
• 极化性: 37.11595 Å^3
• 极化表面积: 82.03 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: 1
• Log P: 1.46
• LOG S: -5.15
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4