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

• ChemBase编号: 844097
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: n1c(onc1COC)CN1CCC2(CN(C(=O)CC2)CC2CC2)CC1
• Canonical SMILES: COCc1noc(n1)CN1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C18H28N4O3/c1-24-12-15-19-16(25-20-15)11-21-8-6-18(7-9-21)5-4-17(23)22(13-18)10-14-2-3-14/h14H,2-13H2,1H3
• InChIKey: IKLAJMWTUBRQKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-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): -0.5590238
• LogD (pH = 7.4): 0.76604736
• Log P: 0.895867
• 摩尔折射率: 94.7257 cm^3
• 极化性: 36.183964 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: 0.95
• LOG S: -2.55
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6