3-methyl-8-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 341184
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(c2c(nc(n1)C)nccc2)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)c1nc(C)nc2c1cccn2
• InChI: InChI=1S/C16H19N5O2/c1-11-18-13-12(4-3-7-17-13)14(19-11)21-8-5-16(6-9-21)10-20(2)15(22)23-16/h3-4,7H,5-6,8-10H2,1-2H3
• InChIKey: PMGNPEKEFHNYSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-(2-methylpyrido[2,3-d]pyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5113571
• LogD (pH = 7.4): 1.5114058
• Log P: 1.5114064
• 摩尔折射率: 86.8494 cm^3
• 极化性: 32.582497 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.46
• LOG S: -3.62
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 1