8-(2-amino-6-methoxypyrimidin-4-yl)-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 782875
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(CN2C(=O)CC3(C2)CCN(c2nc(nc(c2)OC)N)CC3)c(onc1C)C
• Canonical SMILES: COc1nc(N)nc(c1)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H26N6O3/c1-12-14(13(2)28-23-12)10-25-11-19(9-17(25)26)4-6-24(7-5-19)15-8-16(27-3)22-18(20)21-15/h8H,4-7,9-11H2,1-3H3,(H2,20,21,22)
• InChIKey: HVOPJJDYUUVWBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-amino-6-methoxypyrimidin-4-yl)-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(2-amino-6-methoxypyrimidin-4-yl)-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(2-amino-6-methoxy-4-pyrimidinyl)-2-[(3,5-dimethyl-4-isoxazolyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 16.355614
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.42587927
• LogD (pH = 7.4): 0.7778502
• Log P: 0.8988079
• 摩尔折射率: 107.2444 cm^3
• 极化性: 38.842632 Å^3
• 极化表面积: 110.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.14
• 极化表面积: 110.61 Å^2
• 可自由旋转的化学键: 4