7-(cyclopropylmethyl)-2-[2-(methylsulfanyl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 462007
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)c2c(SC)cccc2)CC1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C20H26N2O2S/c1-25-17-6-3-2-5-16(17)18(23)22-12-10-20(14-22)9-4-11-21(19(20)24)13-15-7-8-15/h2-3,5-6,15H,4,7-14H2,1H3
• InChIKey: PGGBEBQFPHXZFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[2-(methylsulfanyl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[2-(methylsulfanyl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[2-(methylthio)benzoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.6319404
• LogD (pH = 7.4): 2.6319418
• Log P: 2.6319418
• 摩尔折射率: 102.2436 cm^3
• 极化性: 39.170277 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2

Provided by Chembridge

• 质子供体: 0
• Log P: 2.09
• LOG S: -3.6
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2