(3aS,6aS)-2-(2-hydroxyethyl)-5-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 413673
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: [C@]12([C@@H](CN(C1)Cc1cnc(nc1)N1CCCCC1)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1cnc(nc1)N1CCCCC1)C(=O)O
• InChI: InChI=1S/C19H29N5O3/c25-7-6-22-11-16-12-23(14-19(16,13-22)17(26)27)10-15-8-20-18(21-9-15)24-4-2-1-3-5-24/h8-9,16,25H,1-7,10-14H2,(H,26,27)/t16-,19-/m1/s1
• InChIKey: PCXQNBBZWCKGFP-VQIMIIECSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.182473
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.982129
• LogD (pH = 7.4): -2.6643279
• Log P: -2.5758173
• 摩尔折射率: 103.7435 cm^3
• 极化性: 39.330456 Å^3
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.27
• LOG S: -5.09
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 6