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

• ChemBase编号: 652839
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1ncc(nc1)C)C(=O)O
• Canonical SMILES: Cc1cnc(cn1)CN1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C18H26N4O3/c1-13-6-20-15(7-19-13)10-21-8-14-9-22(16-2-4-25-5-3-16)12-18(14,11-21)17(23)24/h6-7,14,16H,2-5,8-12H2,1H3,(H,23,24)/t14-,18-/m0/s1
• InChIKey: ZJIJNOGXGDBIOU-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(5-methylpyrazin-2-yl)methyl]-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(5-methylpyrazin-2-yl)methyl]-5-(oxan-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(5-methylpyrazin-2-yl)methyl]-5-(tetrahydro-2H-pyran-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.2049627
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.5323906
• LogD (pH = 7.4): -3.8428218
• Log P: -3.8220332
• 摩尔折射率: 92.5013 cm^3
• 极化性: 36.336624 Å^3
• 极化表面积: 78.79 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: 7
• 质子供体: 1
• Log P: 1.5
• LOG S: -5.08
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4