8-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 776582
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cnc(nc1)SC)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1cnc(nc1)SC)C
• InChI: InChI=1S/C18H26N4O3S/c1-4-5-13(2)22-12-18(25-17(22)24)6-8-21(9-7-18)15(23)14-10-19-16(26-3)20-11-14/h10-11,13H,4-9,12H2,1-3H3
• InChIKey: CCSGYPHRJDYWLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-{[2-(methylthio)pyrimidin-5-yl]carbonyl}-1-oxa-3,8-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): 2.0204375
• LogD (pH = 7.4): 2.0204403
• Log P: 2.0204403
• 摩尔折射率: 101.8579 cm^3
• 极化性: 38.88572 Å^3
• 极化表面积: 75.63 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: 0
• Log P: 1.95
• LOG S: -3.62
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5