8-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 355414
• 分子式: C18H23FN2O2S
• 平均质量: 350.4508232
• 单一同位素质量: 350.14642721
• SMILES: N1(C(=O)CCSCc2ccc(F)cc2)CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C18H23FN2O2S/c19-15-3-1-14(2-4-15)12-24-10-5-17(23)21-8-6-18(7-9-21)11-16(22)20-13-18/h1-4H,5-13H2,(H,20,22)
• InChIKey: DFARVFCQCCHEHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{3-[(4-fluorobenzyl)thio]propanoyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.42419
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4549026
• LogD (pH = 7.4): 1.4549028
• Log P: 1.4549028
• 摩尔折射率: 93.8831 cm^3
• 极化性: 36.130913 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 0.97
• LOG S: -2.58
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5