2-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 513368
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(N2CC3(C(=O)NCCC3)CC2)c(c(ncn1)Oc1c(nccc1)C)C
• Canonical SMILES: O=C1NCCCC21CCN(C2)c1ncnc(c1C)Oc1cccnc1C
• InChI: InChI=1S/C19H23N5O2/c1-13-16(24-10-7-19(11-24)6-4-9-21-18(19)25)22-12-23-17(13)26-15-5-3-8-20-14(15)2/h3,5,8,12H,4,6-7,9-11H2,1-2H3,(H,21,25)
• InChIKey: GNTOTDZTMNFIEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.489532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7347322
• LogD (pH = 7.4): 1.997648
• Log P: 2.0023336
• 摩尔折射率: 99.2107 cm^3
• 极化性: 37.14042 Å^3
• 极化表面积: 80.24 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: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.38
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 3