2-(4-methylpyrimidine-5-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 698260
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(C(=O)c2c(ncnc2)C)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1cncnc1C)C1CCOCC1
• InChI: InChI=1S/C19H26N4O3/c1-14-16(11-20-13-21-14)17(24)22-8-6-19(12-22)5-2-7-23(18(19)25)15-3-9-26-10-4-15/h11,13,15H,2-10,12H2,1H3
• InChIKey: UHEUYCQUHMOZAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylpyrimidine-5-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4-methylpyrimidine-5-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-methyl-5-pyrimidinyl)carbonyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.607831
• LogD (pH = 7.4): -0.6078071
• Log P: -0.6078068
• 摩尔折射率: 97.274 cm^3
• 极化性: 36.84576 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.89
• LOG S: -2.36
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 2