8-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 701806
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(Cc1nc(no1)COC)CC2)C
• Canonical SMILES: COCc1noc(n1)CN1CCC2(CC1)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-23-19(25)16(15-6-4-3-5-7-15)12-20(23)8-10-24(11-9-20)13-18-21-17(14-26-2)22-27-18/h3-7,16H,8-14H2,1-2H3
• InChIKey: LSNCSSRJKQWMND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-3-phenyl-1,8-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): -0.029194165
• LogD (pH = 7.4): 1.12165
• Log P: 1.2016892
• 摩尔折射率: 102.7983 cm^3
• 极化性: 39.111843 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.1
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5