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

• ChemBase编号: 599746
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: [C@]12([C@@H](CN(c3nc(nc(c3)C)N3CCOCC3)C1)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)c1cc(C)nc(n1)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C19H27N5O3/c1-3-4-22-10-15-11-24(13-19(15,12-22)17(25)26)16-9-14(2)20-18(21-16)23-5-7-27-8-6-23/h3,9,15H,1,4-8,10-13H2,2H3,(H,25,26)/t15-,19-/m1/s1
• InChIKey: UNUGELVYVNXORO-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.03808
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.942222
• LogD (pH = 7.4): -1.6020176
• Log P: -1.3918176
• 摩尔折射率: 104.3373 cm^3
• 极化性: 38.702656 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.68
• LOG S: -5.43
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5