2-(oxolan-2-ylmethyl)-9-{6-[(propan-2-yl)amino]pyrimidin-4-yl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 602849
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: N1(C(=O)CCC2(C1)CCN(c1cc(ncn1)NC(C)C)CC2)CC1OCCC1
• Canonical SMILES: CC(Nc1ncnc(c1)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)C
• InChI: InChI=1S/C21H33N5O2/c1-16(2)24-18-12-19(23-15-22-18)25-9-7-21(8-10-25)6-5-20(27)26(14-21)13-17-4-3-11-28-17/h12,15-17H,3-11,13-14H2,1-2H3,(H,22,23,24)
• InChIKey: UJIKHEJLLLMDFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-ylmethyl)-9-{6-[(propan-2-yl)amino]pyrimidin-4-yl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[6-(isopropylamino)pyrimidin-4-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[6-(isopropylamino)pyrimidin-4-yl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.47780523
• LogD (pH = 7.4): 1.7408316
• Log P: 1.8959879
• 摩尔折射率: 112.5559 cm^3
• 极化性: 41.84382 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 2.67
• LOG S: -4.3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5