2-[2-(pyridin-2-yl)ethyl]-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 459726
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC2(CN(C(=O)CC2)CCc2ncccc2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCCN(C2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C22H26N6O/c29-19-5-9-22(14-27(19)13-7-17-4-1-2-10-23-17)8-3-12-28(15-22)21-18-6-11-24-20(18)25-16-26-21/h1-2,4,6,10-11,16H,3,5,7-9,12-15H2,(H,24,25,26)
• InChIKey: CUOGUNKJQCDDOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(pyridin-2-yl)ethyl]-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(pyridin-2-yl)ethyl]-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-pyridin-2-ylethyl)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.562627
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54129493
• LogD (pH = 7.4): 1.8896145
• Log P: 2.084197
• 摩尔折射率: 112.1445 cm^3
• 极化性: 42.922256 Å^3
• 极化表面积: 78.01 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: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.16
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4