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

• ChemBase编号: 681128
• 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)N1CCC2(CN(C(=O)CC2)CCc2ccncc2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccncc1)CCN(CC2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C22H26N6O/c29-19-1-6-22(15-28(19)12-5-17-2-9-23-10-3-17)7-13-27(14-8-22)21-18-4-11-24-20(18)25-16-26-21/h2-4,9-11,16H,1,5-8,12-15H2,(H,24,25,26)
• InChIKey: NHGKHPXYZOOXLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(pyridin-4-yl)ethyl]-9-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(pyridin-4-yl)ethyl]-9-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-pyridin-4-ylethyl)-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: 13.56293
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2808908
• LogD (pH = 7.4): 1.7014446
• Log P: 1.8984661
• 摩尔折射率: 112.8763 cm^3
• 极化性: 42.9216 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: 1.57
• LOG S: -2.09
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4