2-ethyl-9-(2-{[(4-fluorophenyl)methyl](methyl)amino}acetyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 360215
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CN(Cc1ccc(F)cc1)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)CN(Cc2ccc(cc2)F)C)CCC1=O
• InChI: InChI=1S/C21H30FN3O2/c1-3-24-16-21(9-8-19(24)26)10-12-25(13-11-21)20(27)15-23(2)14-17-4-6-18(22)7-5-17/h4-7H,3,8-16H2,1-2H3
• InChIKey: GZJUTRDKNSSVJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-(2-{[(4-fluorophenyl)methyl](methyl)amino}acetyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-(2-{[(4-fluorophenyl)methyl](methyl)amino}acetyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[N-(4-fluorobenzyl)-N-methylglycyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.14924681
• LogD (pH = 7.4): 1.2538356
• Log P: 1.4170886
• 摩尔折射率: 104.428 cm^3
• 极化性: 40.099854 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.58
• LOG S: -4.14
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5