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

• ChemBase编号: 719309
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)c1ncnc2c1cc[nH]2)c1ccccc1
• InChI: InChI=1S/C23H29N5/c1-2-27-15-19(18-6-4-3-5-7-18)14-23(16-27)9-12-28(13-10-23)22-20-8-11-24-21(20)25-17-26-22/h3-8,11,17,19H,2,9-10,12-16H2,1H3,(H,24,25,26)
• InChIKey: AEXZHIXCOCOHJH-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]undecane
• IUPAC传统名: 2-ethyl-4-phenyl-9-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,9-diazaspiro[5.5]undecane
• 别名: 2-ethyl-4-phenyl-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 13.587113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.93783355
• LogD (pH = 7.4): 1.369906
• Log P: 3.910489
• 摩尔折射率: 115.3553 cm^3
• 极化性: 44.094097 Å^3
• 极化表面积: 48.05 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: 4.03
• LOG S: -4.37
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3