3-methyl-8-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 701535
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: C1(=O)N(CC2(O1)CCN(c1c3c(ncn1)CNCC3)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)c1ncnc2c1CCNC2
• InChI: InChI=1S/C15H21N5O2/c1-19-9-15(22-14(19)21)3-6-20(7-4-15)13-11-2-5-16-8-12(11)17-10-18-13/h10,16H,2-9H2,1H3
• InChIKey: DGNCDDOJUFFZAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-(5,6,7,8-tetrahydropyrido[3,4-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: 1
• LogD (pH = 5.5): -2.2252417
• LogD (pH = 7.4): -0.50979376
• Log P: 0.05718144
• 摩尔折射率: 82.7663 cm^3
• 极化性: 31.133057 Å^3
• 极化表面积: 70.59 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: 1
• Log P: -0.68
• LOG S: -1.13
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 1