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

• ChemBase编号: 843895
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cnc(nc1)COC)CC2)CC(CC)CC
• Canonical SMILES: COCc1ncc(cn1)CN1CCC2(CC1)OC(=O)N(C2)CC(CC)CC
• InChI: InChI=1S/C20H32N4O3/c1-4-16(5-2)13-24-15-20(27-19(24)25)6-8-23(9-7-20)12-17-10-21-18(14-26-3)22-11-17/h10-11,16H,4-9,12-15H2,1-3H3
• InChIKey: FIBQTWHOGYZFKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethylbutyl)-8-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(2-ethylbutyl)-8-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(2-ethylbutyl)-8-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.018466104
• LogD (pH = 7.4): 1.6110642
• Log P: 1.9076817
• 摩尔折射率: 104.5555 cm^3
• 极化性: 40.671738 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.68
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 8