N-[(8-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide

• ChemBase编号: 504875
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CCC2(OC(CNC(=O)C)CC2)CC1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)c1nc(C)nc2c1scc2
• InChI: InChI=1S/C18H24N4O2S/c1-12-20-15-4-10-25-16(15)17(21-12)22-8-6-18(7-9-22)5-3-14(24-18)11-19-13(2)23/h4,10,14H,3,5-9,11H2,1-2H3,(H,19,23)
• InChIKey: GZOARFUZIPTKRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide
• IUPAC传统名: N-[(8-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide
• 别名: N-{[8-(2-methylthieno[3,2-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.573213
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7914193
• LogD (pH = 7.4): 1.8624574
• Log P: 1.8634436
• 摩尔折射率: 98.0268 cm^3
• 极化性: 38.322514 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -4.32
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3