3-(ethylsulfanyl)-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}propan-1-one

• ChemBase编号: 508650
• 分子式: C20H30N2OS
• 平均质量: 346.53
• 单一同位素质量: 346.20788459
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(C(=O)CCSCC)CC2
• Canonical SMILES: CCSCCC(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C20H30N2OS/c1-3-24-14-9-19(23)22-12-10-20(11-13-22)15-18(16-21(20)2)17-7-5-4-6-8-17/h4-8,18H,3,9-16H2,1-2H3
• InChIKey: SNXJIQPSVQZOIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(ethylsulfanyl)-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}propan-1-one
• IUPAC传统名: 3-(ethylsulfanyl)-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}propan-1-one
• 别名: 8-[3-(ethylthio)propanoyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.8483895
• LogD (pH = 7.4): 0.25082555
• Log P: 2.5833862
• 摩尔折射率: 103.5866 cm^3
• 极化性: 40.384613 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.73
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5