1-methyl-3-phenyl-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,8-diazaspiro[4.5]decane

• ChemBase编号: 673105
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC2(N(CC(C2)c2ccccc2)C)CC1
• Canonical SMILES: CN1CC(CC21CCN(CC2)c1ncnc2c1cc[nH]2)c1ccccc1
• InChI: InChI=1S/C21H25N5/c1-25-14-17(16-5-3-2-4-6-16)13-21(25)8-11-26(12-9-21)20-18-7-10-22-19(18)23-15-24-20/h2-7,10,15,17H,8-9,11-14H2,1H3,(H,22,23,24)
• InChIKey: UHIAEOYQQYBFCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-phenyl-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-methyl-3-phenyl-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,8-diazaspiro[4.5]decane
• 别名: 1-methyl-3-phenyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 13.592695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7460961
• LogD (pH = 7.4): 0.46334162
• Log P: 3.07361
• 摩尔折射率: 105.9518 cm^3
• 极化性: 40.403008 Å^3
• 极化表面积: 48.05 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: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.26
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 2