2-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-N-[2-(4-fluorophenyl)ethyl]acetamide

• ChemBase编号: 544408
• 分子式: C22H30FN3O2
• 平均质量: 387.4909032
• 单一同位素质量: 387.23220544
• SMILES: N1(C(=O)CCC2(C1)CN(CC(=O)NCCc1ccc(F)cc1)CCC2)C1CC1
• Canonical SMILES: O=C(CN1CCCC2(C1)CCC(=O)N(C2)C1CC1)NCCc1ccc(cc1)F
• InChI: InChI=1S/C22H30FN3O2/c23-18-4-2-17(3-5-18)9-12-24-20(27)14-25-13-1-10-22(15-25)11-8-21(28)26(16-22)19-6-7-19/h2-5,19H,1,6-16H2,(H,24,27)
• InChIKey: PHGMIJAKMITIJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-N-[2-(4-fluorophenyl)ethyl]acetamide
• IUPAC传统名: 2-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-N-[2-(4-fluorophenyl)ethyl]acetamide
• 别名: 2-(8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.017225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24292788
• LogD (pH = 7.4): 1.3936912
• Log P: 1.7467378
• 摩尔折射率: 106.5949 cm^3
• 极化性: 41.216927 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.26
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6