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

• ChemBase编号: 487259
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC2(CN(C(=O)CC2)C2CCCC2)CCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCCN(C2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H27N5O/c26-17-6-9-20(13-25(17)15-4-1-2-5-15)8-3-11-24(12-20)19-16-7-10-21-18(16)22-14-23-19/h7,10,14-15H,1-6,8-9,11-13H2,(H,21,22,23)
• InChIKey: LIEPWBCTRHZJQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-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): 1.1146837
• LogD (pH = 7.4): 2.4196155
• Log P: 2.6136136
• 摩尔折射率: 101.9248 cm^3
• 极化性: 39.023514 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: 2.44
• LOG S: -3.86
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2