3-methyl-7-{6-[(propan-2-yl)amino]pyrimidin-4-yl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 354391
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: C1(=O)N(CC2(O1)CN(c1cc(ncn1)NC(C)C)CCC2)C
• Canonical SMILES: CC(Nc1ncnc(c1)N1CCCC2(C1)OC(=O)N(C2)C)C
• InChI: InChI=1S/C15H23N5O2/c1-11(2)18-12-7-13(17-10-16-12)20-6-4-5-15(9-20)8-19(3)14(21)22-15/h7,10-11H,4-6,8-9H2,1-3H3,(H,16,17,18)
• InChIKey: GEYIXYSFFDDBHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{6-[(propan-2-yl)amino]pyrimidin-4-yl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[6-(isopropylamino)pyrimidin-4-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[6-(isopropylamino)-4-pyrimidinyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21764301
• LogD (pH = 7.4): 1.5025036
• Log P: 1.6754938
• 摩尔折射率: 86.1848 cm^3
• 极化性: 31.54909 Å^3
• 极化表面积: 70.59 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.47
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3