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

• ChemBase编号: 596796
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: [C@]12([C@@H](CN(c3nc(c(cn3)C)CC)C1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)c1ncc(c(n1)CC)C)C(=O)O
• InChI: InChI=1S/C17H26N4O3/c1-4-14-12(2)7-18-16(19-14)21-9-13-8-20(5-6-24-3)10-17(13,11-21)15(22)23/h7,13H,4-6,8-11H2,1-3H3,(H,22,23)/t13-,17-/m1/s1
• InChIKey: STTYJZIUVVBCGN-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.14
• LOG S: -5.54
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 92.0696 cm^3
• 极化性: 34.77456 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 2.9688766
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3471609
• LogD (pH = 7.4): -1.3434744
• Log P: -1.3405432