7-[(4-fluorophenyl)methyl]-2-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 744881
• 分子式: C22H27FN2O2S
• 平均质量: 402.5253832
• 单一同位素质量: 402.17772733
• SMILES: N1(C(=O)c2oc(cc2)CSC)CC2(CN(Cc3ccc(F)cc3)CCC2)CC1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H27FN2O2S/c1-28-14-19-7-8-20(27-19)21(26)25-12-10-22(16-25)9-2-11-24(15-22)13-17-3-5-18(23)6-4-17/h3-8H,2,9-16H2,1H3
• InChIKey: PKIOTSXPXJPKGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-2-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-2-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-2,7-diazaspiro[4.5]decane
• 别名: 7-(4-fluorobenzyl)-2-{5-[(methylthio)methyl]-2-furoyl}-2,7-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): 0.8027456
• LogD (pH = 7.4): 2.5756543
• Log P: 3.3815649
• 摩尔折射率: 112.4583 cm^3
• 极化性: 42.671207 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 3.55
• LOG S: -5.01
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4