8-(2-amino-6-methylpyrimidine-4-carbonyl)-3-(2-ethylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 524674
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1nc(nc(c1)C)N)CC2)CC(CC)CC
• Canonical SMILES: CCC(CN1CC2(OC1=O)CCN(CC2)C(=O)c1cc(C)nc(n1)N)CC
• InChI: InChI=1S/C19H29N5O3/c1-4-14(5-2)11-24-12-19(27-18(24)26)6-8-23(9-7-19)16(25)15-10-13(3)21-17(20)22-15/h10,14H,4-9,11-12H2,1-3H3,(H2,20,21,22)
• InChIKey: PIERVQOYJKSAIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-amino-6-methylpyrimidine-4-carbonyl)-3-(2-ethylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2-amino-6-methylpyrimidine-4-carbonyl)-3-(2-ethylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2-amino-6-methylpyrimidin-4-yl)carbonyl]-3-(2-ethylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 16.177721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.472472
• LogD (pH = 7.4): 1.4734715
• Log P: 1.4734843
• 摩尔折射率: 102.6727 cm^3
• 极化性: 38.72225 Å^3
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.9
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 5