2-[(3,4-difluorophenyl)methyl]-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 379169
• 分子式: C21H21F2N5O
• 平均质量: 397.4211464
• 单一同位素质量: 397.17141676
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC2(CN(C(=O)C2)Cc2cc(c(cc2)F)F)CC1
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C21H21F2N5O/c22-16-2-1-14(9-17(16)23)11-28-12-21(10-18(28)29)4-7-27(8-5-21)20-15-3-6-24-19(15)25-13-26-20/h1-3,6,9,13H,4-5,7-8,10-12H2,(H,24,25,26)
• InChIKey: HNTMDNFNUINUFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-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): 1.1670314
• LogD (pH = 7.4): 2.4730284
• Log P: 2.6683125
• 摩尔折射率: 106.11 cm^3
• 极化性: 39.504917 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: 2.18
• LOG S: -3.96
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3