7-[(2-fluorophenyl)methyl]-2-(thian-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 546881
• 分子式: C20H27FN2OS
• 平均质量: 362.5045832
• 单一同位素质量: 362.18281271
• SMILES: C12(C(=O)N(Cc3c(F)cccc3)CCC2)CN(CC1)C1CCSCC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C1CCSCC1)Cc1ccccc1F
• InChI: InChI=1S/C20H27FN2OS/c21-18-5-2-1-4-16(18)14-22-10-3-8-20(19(22)24)9-11-23(15-20)17-6-12-25-13-7-17/h1-2,4-5,17H,3,6-15H2
• InChIKey: UUEPCROFJMVARU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluorophenyl)methyl]-2-(thian-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2-fluorophenyl)methyl]-2-(thian-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-fluorobenzyl)-2-(tetrahydro-2H-thiopyran-4-yl)-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): -0.6275357
• LogD (pH = 7.4): -0.13252024
• Log P: 2.8619137
• 摩尔折射率: 101.8831 cm^3
• 极化性: 39.36871 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.45
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3