3-methyl-8-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 599041
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: C1(=O)N(CC2(O1)CCN(c1c(c(ncn1)Oc1c(nccc1)C)C)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)c1ncnc(c1C)Oc1cccnc1C
• InChI: InChI=1S/C20H25N5O3/c1-14-17(22-13-23-18(14)27-16-6-4-9-21-15(16)2)25-10-5-7-20(8-11-25)12-24(3)19(26)28-20/h4,6,9,13H,5,7-8,10-12H2,1-3H3
• InChIKey: PZWJKEIBODEIMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-{5-methyl-6-[(2-methyl-3-pyridinyl)oxy]-4-pyrimidinyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1489184
• LogD (pH = 7.4): 2.412011
• Log P: 2.4166987
• 摩尔折射率: 105.4056 cm^3
• 极化性: 39.692448 Å^3
• 极化表面积: 80.68 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: 6
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.82
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 3