8-(4-fluoro-3-methylbenzoyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 614341
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: C1(=O)NC2(CC1c1ccccc1)CCN(C(=O)c1cc(c(cc1)F)C)CC2
• Canonical SMILES: O=C1NC2(CC1c1ccccc1)CCN(CC2)C(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C22H23FN2O2/c1-15-13-17(7-8-19(15)23)21(27)25-11-9-22(10-12-25)14-18(20(26)24-22)16-5-3-2-4-6-16/h2-8,13,18H,9-12,14H2,1H3,(H,24,26)
• InChIKey: DSHWATNSCKHOGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-fluoro-3-methylbenzoyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(4-fluoro-3-methylbenzoyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(4-fluoro-3-methylbenzoyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.717112
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7849476
• LogD (pH = 7.4): 2.7849476
• Log P: 2.7849479
• 摩尔折射率: 102.4674 cm^3
• 极化性: 38.662113 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.25
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2