2-{9-[(4-chloro-3-fluorophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide

• ChemBase编号: 854865
• 分子式: C18H23ClFN3O2
• 平均质量: 367.8455232
• 单一同位素质量: 367.14628289
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(c(cc1)Cl)F)CC2)CC(=O)N
• Canonical SMILES: NC(=O)CN1CC2(CCN(CC2)Cc2ccc(c(c2)F)Cl)CCC1=O
• InChI: InChI=1S/C18H23ClFN3O2/c19-14-2-1-13(9-15(14)20)10-22-7-5-18(6-8-22)4-3-17(25)23(12-18)11-16(21)24/h1-2,9H,3-8,10-12H2,(H2,21,24)
• InChIKey: BYYNSORSUBGQBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-[(4-chloro-3-fluorophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• IUPAC传统名: 2-{9-[(4-chloro-3-fluorophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• 别名: 2-[9-(4-chloro-3-fluorobenzyl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.102522
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.90322113
• LogD (pH = 7.4): 0.78276557
• Log P: 1.2169732
• 摩尔折射率: 94.6908 cm^3
• 极化性: 36.53067 Å^3
• 极化表面积: 66.64 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: 1.56
• LOG S: -3.21
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4