8-[4-(3-fluorophenyl)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 477893
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: C(=O)(N1CCC2(OC(=O)NC2)CCC1)c1ccc(c2cc(F)ccc2)cc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C21H21FN2O3/c22-18-4-1-3-17(13-18)15-5-7-16(8-6-15)19(25)24-11-2-9-21(10-12-24)14-23-20(26)27-21/h1,3-8,13H,2,9-12,14H2,(H,23,26)
• InChIKey: LVQGGTMOGJRVAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(3-fluorophenyl)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[4-(3-fluorophenyl)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(3'-fluoro-4-biphenylyl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 13.002244
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9800873
• LogD (pH = 7.4): 2.9800866
• Log P: 2.9800875
• 摩尔折射率: 99.2968 cm^3
• 极化性: 38.93567 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.02
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2