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

• ChemBase编号: 354146
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)c2ncnc3c2cc[nH]3)CCC1=O
• InChI: InChI=1S/C17H23N5O/c1-2-21-10-17(7-4-14(21)23)6-3-9-22(11-17)16-13-5-8-18-15(13)19-12-20-16/h5,8,12H,2-4,6-7,9-11H2,1H3,(H,18,19,20)
• InChIKey: ZYYRQFACEISWKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11679041
• LogD (pH = 7.4): 1.4217217
• Log P: 1.6157197
• 摩尔折射率: 90.2602 cm^3
• 极化性: 34.228493 Å^3
• 极化表面积: 65.12 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: 1.48
• LOG S: -2.75
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2