2-[(3-methoxyphenyl)methyl]-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 509444
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)CC2(C1)CCN(c1cc(ncn1)OC)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)c1ncnc(c1)OC
• InChI: InChI=1S/C21H26N4O3/c1-27-17-5-3-4-16(10-17)13-25-14-21(12-20(25)26)6-8-24(9-7-21)18-11-19(28-2)23-15-22-18/h3-5,10-11,15H,6-9,12-14H2,1-2H3
• InChIKey: NQGQVBZSLZCVKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxybenzyl)-8-(6-methoxy-4-pyrimidinyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.125386
• LogD (pH = 7.4): 2.1948366
• Log P: 2.1957996
• 摩尔折射率: 107.878 cm^3
• 极化性: 40.641075 Å^3
• 极化表面积: 67.79 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: 2.33
• LOG S: -3.98
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5