3-(pentan-2-yl)-8-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 820029
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cnc(nc1)C(C)C)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)Cc1cnc(nc1)C(C)C)C
• InChI: InChI=1S/C20H32N4O2/c1-5-6-16(4)24-14-20(26-19(24)25)7-9-23(10-8-20)13-17-11-21-18(15(2)3)22-12-17/h11-12,15-16H,5-10,13-14H2,1-4H3
• InChIKey: FTAUTTCWUWMYKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pentan-2-yl)-8-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(2-isopropylpyrimidin-5-yl)methyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2-isopropylpyrimidin-5-yl)methyl]-3-(1-methylbutyl)-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): 0.9511231
• LogD (pH = 7.4): 2.58612
• Log P: 2.9322376
• 摩尔折射率: 102.6497 cm^3
• 极化性: 39.894337 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.0
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6