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

• ChemBase编号: 592186
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(nc(nc2c1CCNC2)N)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)c1nc(N)nc2c1CCNC2
• InChI: InChI=1S/C15H22N6O2/c1-20-9-15(23-14(20)22)3-6-21(7-4-15)12-10-2-5-17-8-11(10)18-13(16)19-12/h17H,2-9H2,1H3,(H2,16,18,19)
• InChIKey: TUWIMSOBQGBJAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-amino-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{2-amino-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2-amino-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 17.321838
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4307568
• LogD (pH = 7.4): -0.70420396
• Log P: -0.09295849
• 摩尔折射率: 87.4127 cm^3
• 极化性: 32.289627 Å^3
• 极化表面积: 96.61 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: 2
• Log P: -0.57
• LOG S: -1.34
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 1