2-ethyl-9-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 860981
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(Cc1nc(no1)COC)CC2)CC
• Canonical SMILES: COCc1noc(n1)CN1CCC2(CC1)CN(CC)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C22H30N4O3/c1-3-26-16-22(13-18(21(26)27)17-7-5-4-6-8-17)9-11-25(12-10-22)14-20-23-19(15-28-2)24-29-20/h4-8,18H,3,9-16H2,1-2H3
• InChIKey: IFNLGUFKDWXYTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.74493194
• LogD (pH = 7.4): 2.0598614
• Log P: 2.1860006
• 摩尔折射率: 112.2018 cm^3
• 极化性: 42.786694 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.99
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6