2-ethyl-4-phenyl-9-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 726036
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(c1c3c(ncn1)[nH]cc3)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)c2ncnc3c2cc[nH]3)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C23H27N5O/c1-2-27-15-23(14-19(22(27)29)17-6-4-3-5-7-17)9-12-28(13-10-23)21-18-8-11-24-20(18)25-16-26-21/h3-8,11,16,19H,2,9-10,12-15H2,1H3,(H,24,25,26)
• InChIKey: GXHZVDSCJLYRJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-phenyl-9-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-4-phenyl-9-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-4-phenyl-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.562929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6353197
• LogD (pH = 7.4): 2.9413173
• Log P: 3.1366024
• 摩尔折射率: 115.0837 cm^3
• 极化性: 43.823807 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.62
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3