2-[(3-methoxyphenyl)methyl]-8-(5-methoxypyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 515374
• 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(c1ncc(cn1)OC)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cnc(nc1)N1CCC2(CC1)CC(=O)N(C2)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H26N4O3/c1-27-17-5-3-4-16(10-17)14-25-15-21(11-19(25)26)6-8-24(9-7-21)20-22-12-18(28-2)13-23-20/h3-5,10,12-13H,6-9,11,14-15H2,1-2H3
• InChIKey: AWDZXWSRDBSNOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-8-(5-methoxypyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-8-(5-methoxypyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxybenzyl)-8-(5-methoxy-2-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): 1.685226
• LogD (pH = 7.4): 1.685665
• Log P: 1.6856706
• 摩尔折射率: 107.197 cm^3
• 极化性: 40.645756 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: 3.06
• LOG S: -4.6
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5