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

• ChemBase编号: 332795
• 分子式: C20H25F2N3O2
• 平均质量: 377.4282064
• 单一同位素质量: 377.1914835
• SMILES: N1(C(=O)CC2(C1)CCN(CC(=O)NC1CC1)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: O=C(NC1CC1)CN1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C20H25F2N3O2/c21-15-7-14(8-16(22)9-15)11-25-13-20(10-19(25)27)3-5-24(6-4-20)12-18(26)23-17-1-2-17/h7-9,17H,1-6,10-13H2,(H,23,26)
• InChIKey: GEUDORJQPOHKEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.389905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.080835
• LogD (pH = 7.4): 0.5915337
• Log P: 1.0003024
• 摩尔折射率: 97.6093 cm^3
• 极化性: 37.266834 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.52
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5