(3aR,6aR)-2-cyclopentyl-5-(4-methylpyrimidine-5-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 445165
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(ncnc3)C)C1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: Cc1ncncc1C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C18H24N4O3/c1-12-15(6-19-11-20-12)16(23)22-8-13-7-21(14-4-2-3-5-14)9-18(13,10-22)17(24)25/h6,11,13-14H,2-5,7-10H2,1H3,(H,24,25)/t13-,18-/m1/s1
• InChIKey: KJYCNHYYIAEHGH-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9015076
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6411028
• LogD (pH = 7.4): -2.6402588
• Log P: -2.6402411
• 摩尔折射率: 92.2684 cm^3
• 极化性: 35.144733 Å^3
• 极化表面积: 86.63 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: 1
• Log P: 0.26
• LOG S: -3.24
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3