2-cyclopentyl-8-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 818309
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(=O)CCC2(C1)CN(c1cc(ncn1)NCCO)CCC2)C1CCCC1
• Canonical SMILES: OCCNc1ncnc(c1)N1CCCC2(C1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C20H31N5O2/c26-11-9-21-17-12-18(23-15-22-17)24-10-3-7-20(13-24)8-6-19(27)25(14-20)16-4-1-2-5-16/h12,15-16,26H,1-11,13-14H2,(H,21,22,23)
• InChIKey: YBBOLODFHNXSQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-8-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-8-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-8-{6-[(2-hydroxyethyl)amino]-4-pyrimidinyl}-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.58568
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.10735131
• LogD (pH = 7.4): 1.3697939
• Log P: 1.5245231
• 摩尔折射率: 107.6853 cm^3
• 极化性: 39.93529 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.13
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5