2-[(4-chlorophenyl)methyl]-8-[2-(ethylsulfanyl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 693920
• 分子式: C20H27ClN2O2S
• 平均质量: 394.95858
• 单一同位素质量: 394.14817679
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C(SCC)C)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: CCSC(C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H27ClN2O2S/c1-3-26-15(2)19(25)22-10-8-20(9-11-22)12-18(24)23(14-20)13-16-4-6-17(21)7-5-16/h4-7,15H,3,8-14H2,1-2H3
• InChIKey: LJPLOZHJAOJEGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-[2-(ethylsulfanyl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-[2-(ethylsulfanyl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-[2-(ethylthio)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.620925
• LogD (pH = 7.4): 2.6209252
• Log P: 2.6209252
• 摩尔折射率: 108.0097 cm^3
• 极化性: 42.00289 Å^3
• 极化表面积: 40.62 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: 3.47
• LOG S: -5.04
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5