2-[(3-methoxyphenyl)methyl]-8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 578902
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1nnc(o1)C)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)Cc1nnc(o1)C
• InChI: InChI=1S/C20H26N4O3/c1-15-21-22-18(27-15)13-23-8-6-20(7-9-23)11-19(25)24(14-20)12-16-4-3-5-17(10-16)26-2/h3-5,10H,6-9,11-14H2,1-2H3
• InChIKey: MWDXOHOITKGACF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxybenzyl)-8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

Provided by Chembridge

• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.23

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4514889
• LogD (pH = 7.4): -0.05909563
• Log P: 0.09909002
• 摩尔折射率: 102.9309 cm^3
• 极化性: 39.02061 Å^3
• 极化表面积: 71.7 Å^2