8-(2-amino-6-methylpyrimidin-4-yl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 430418
• 分子式: C18H30N6O3
• 平均质量: 378.4692
• 单一同位素质量: 378.23793885
• SMILES: n1c(N2CCC3(OC(=O)N(C3)CCN(CCOC)C)CC2)cc(nc1N)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)c1cc(C)nc(n1)N)C
• InChI: InChI=1S/C18H30N6O3/c1-14-12-15(21-16(19)20-14)23-6-4-18(5-7-23)13-24(17(25)27-18)9-8-22(2)10-11-26-3/h12H,4-11,13H2,1-3H3,(H2,19,20,21)
• InChIKey: VSICKZAYCHHINK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-amino-6-methylpyrimidin-4-yl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2-amino-6-methylpyrimidin-4-yl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2-amino-6-methylpyrimidin-4-yl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 17.022488
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.069803
• LogD (pH = 7.4): -1.16249
• Log P: 0.33037147
• 摩尔折射率: 105.0314 cm^3
• 极化性: 39.232056 Å^3
• 极化表面积: 97.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.03
• LOG S: -2.29
• 极化表面积: 97.05 Å^2
• 可自由旋转的化学键: 7