3-methyl-7-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 464617
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cnc(c3sccc3)nc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C16H18N4O2S/c1-19-10-16(22-15(19)21)4-5-20(11-16)9-12-7-17-14(18-8-12)13-3-2-6-23-13/h2-3,6-8H,4-5,9-11H2,1H3
• InChIKey: PZOIZRPKKCNMHK-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[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-{[2-(2-thienyl)pyrimidin-5-yl]methyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7587689
• LogD (pH = 7.4): 0.9679948
• Log P: 1.4827943
• 摩尔折射率: 97.9671 cm^3
• 极化性: 34.205994 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: 1.19
• LOG S: -1.62
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3