(3aS,7aR)-2-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 649455
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: [C@]12(CN(c3cc(ncn3)NCCO)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: OCCNc1ncnc(c1)N1C[C@H]2[C@@](C1)(CN(CC2)C)C(=O)O
• InChI: InChI=1S/C15H23N5O3/c1-19-4-2-11-7-20(9-15(11,8-19)14(22)23)13-6-12(16-3-5-21)17-10-18-13/h6,10-11,21H,2-5,7-9H2,1H3,(H,22,23)(H,16,17,18)/t11-,15-/m0/s1
• InChIKey: SNYJSXRCIMCFPW-NHYWBVRUSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-2-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-2-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-5-methyl-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-2-{6-[(2-hydroxyethyl)amino]-4-pyrimidinyl}-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9672325
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -4.237796
• LogD (pH = 7.4): -3.0519304
• Log P: -2.9844298
• 摩尔折射率: 88.6334 cm^3
• 极化性: 32.340023 Å^3
• 极化表面积: 101.82 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: 3
• Log P: 0.67
• LOG S: -4.19
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 5