N-(2-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)acetamide

• ChemBase编号: 388101
• 分子式: C19H23F2N3O3
• 平均质量: 379.4010264
• 单一同位素质量: 379.17074805
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CNC(=O)C)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: CC(=O)NCC(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C19H23F2N3O3/c1-13(25)22-10-18(27)23-4-2-19(3-5-23)9-17(26)24(12-19)11-14-6-15(20)8-16(21)7-14/h6-8H,2-5,9-12H2,1H3,(H,22,25)
• InChIKey: DZCURHHYEFVKRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)acetamide
• IUPAC传统名: N-(2-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)acetamide
• 别名: N-{2-[2-(3,5-difluorobenzyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]-2-oxoethyl}acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.033752
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23836796
• LogD (pH = 7.4): -0.23836866
• Log P: -0.23836777
• 摩尔折射率: 94.6693 cm^3
• 极化性: 35.92034 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.61
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4