8-[(2-ethylpyrimidin-5-yl)methyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 334824
• 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)CC)CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)Cc1cnc(nc1)CC
• InChI: InChI=1S/C20H32N4O2/c1-3-5-6-7-10-24-16-20(26-19(24)25)8-11-23(12-9-20)15-17-13-21-18(4-2)22-14-17/h13-14H,3-12,15-16H2,1-2H3
• InChIKey: AHCWXERXVJMERA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-ethylpyrimidin-5-yl)methyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(2-ethylpyrimidin-5-yl)methyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2-ethylpyrimidin-5-yl)methyl]-3-hexyl-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): 0.83854747
• LogD (pH = 7.4): 2.4760864
• Log P: 2.8255599
• 摩尔折射率: 102.8584 cm^3
• 极化性: 39.894756 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.31
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8