7-[(4-fluorophenyl)methyl]-2-[3-(methylsulfanyl)propyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 865665
• 分子式: C19H27FN2OS
• 平均质量: 350.4938832
• 单一同位素质量: 350.18281271
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(CC1)CCCSC
• Canonical SMILES: CSCCCN1CCC2(C1)CCCN(C2=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H27FN2OS/c1-24-13-3-10-21-12-9-19(15-21)8-2-11-22(18(19)23)14-16-4-6-17(20)7-5-16/h4-7H,2-3,8-15H2,1H3
• InChIKey: GZPLOKRIVPFACK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-2-[3-(methylsulfanyl)propyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-2-[3-(methylsulfanyl)propyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(4-fluorobenzyl)-2-[3-(methylthio)propyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.45913863
• LogD (pH = 7.4): 0.26848444
• Log P: 3.01749
• 摩尔折射率: 99.2673 cm^3
• 极化性: 38.253735 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.38
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5