8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 836723
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C15H19N5O2/c21-14(22)11-7-15(8-17-11)2-5-20(6-3-15)13-10-1-4-16-12(10)18-9-19-13/h1,4,9,11,17H,2-3,5-8H2,(H,21,22)(H,16,18,19)
• InChIKey: GHYXCGTXXSOWMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6104536
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.0555217
• LogD (pH = 7.4): -1.749575
• Log P: -1.5656834
• 摩尔折射率: 81.9743 cm^3
• 极化性: 31.393913 Å^3
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.13
• LOG S: -3.58
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 2