(3aS,6aS)-2-(cyclopropylmethyl)-1-oxo-5-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 494934
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: [C@]12([C@H](C(=O)N(C2)CC2CC2)CN(c2c3c(ncn2)[nH]cc3)C1)C(=O)O
• Canonical SMILES: O=C1N(CC2CC2)C[C@@]2([C@H]1CN(C2)c1ncnc2c1cc[nH]2)C(=O)O
• InChI: InChI=1S/C17H19N5O3/c23-15-12-6-21(14-11-3-4-18-13(11)19-9-20-14)7-17(12,16(24)25)8-22(15)5-10-1-2-10/h3-4,9-10,12H,1-2,5-8H2,(H,24,25)(H,18,19,20)/t12-,17-/m0/s1
• InChIKey: ULIMPILGHMRTJR-SJCJKPOMSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(cyclopropylmethyl)-1-oxo-5-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(cyclopropylmethyl)-1-oxo-5-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclopropylmethyl)-1-oxo-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0312686
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5669881
• LogD (pH = 7.4): -1.9742187
• Log P: -1.5908436
• 摩尔折射率: 89.7883 cm^3
• 极化性: 34.077282 Å^3
• 极化表面积: 102.42 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: 5
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.02
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 4