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

• ChemBase编号: 714735
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2cc(c3cc(F)ccc3)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C22H23FN2O2/c1-24-11-4-9-22(21(24)27)10-12-25(15-22)20(26)18-7-2-5-16(13-18)17-6-3-8-19(23)14-17/h2-3,5-8,13-14H,4,9-12,15H2,1H3
• InChIKey: JJERXAMCTRYHTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-fluorophenyl)benzoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[3-(3-fluorophenyl)benzoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3'-fluorobiphenyl-3-yl)carbonyl]-7-methyl-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): 3.0130742
• LogD (pH = 7.4): 3.0130746
• Log P: 3.0130746
• 摩尔折射率: 102.8953 cm^3
• 极化性: 40.07635 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.28
• LOG S: -3.82
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2