2-(cyclopropylmethyl)-8-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 793155
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: n1c(onc1CSC)CN1CC2(CN(C(=O)CC2)CC2CC2)CCC1
• Canonical SMILES: CSCc1noc(n1)CN1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C18H28N4O2S/c1-25-11-15-19-16(24-20-15)10-21-8-2-6-18(12-21)7-5-17(23)22(13-18)9-14-3-4-14/h14H,2-13H2,1H3
• InChIKey: JIDWNODXXVIMRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5891048
• LogD (pH = 7.4): 1.7425017
• Log P: 1.8231013
• 摩尔折射率: 100.5985 cm^3
• 极化性: 38.53292 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.47
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6