3-methyl-7-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 421405
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cnc(c3sccc3)nc1)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C17H20N4O2S/c1-20-11-17(23-16(20)22)5-3-6-21(12-17)10-13-8-18-15(19-9-13)14-4-2-7-24-14/h2,4,7-9H,3,5-6,10-12H2,1H3
• InChIKey: ICPSCLULJOXMMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-{[2-(2-thienyl)pyrimidin-5-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2934546
• LogD (pH = 7.4): 1.436073
• Log P: 1.9583379
• 摩尔折射率: 102.6117 cm^3
• 极化性: 36.042496 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.05
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3