7-(cyclopropylmethyl)-2-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 789270
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2nc(no2)CSC)CC1
• Canonical SMILES: CSCc1noc(n1)CN1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C17H26N4O2S/c1-24-11-14-18-15(23-19-14)10-20-8-6-17(12-20)5-2-7-21(16(17)22)9-13-3-4-13/h13H,2-12H2,1H3
• InChIKey: RLBHDKMNKBNXMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.24177529
• LogD (pH = 7.4): 1.382227
• Log P: 1.714384
• 摩尔折射率: 96.2033 cm^3
• 极化性: 36.69736 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: 1.8
• LOG S: -3.29
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6