9-[(2,4-dichloro-5-fluorophenyl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 534416
• 分子式: C18H23Cl2FN2O
• 平均质量: 373.2924232
• 单一同位素质量: 372.11714695
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(cc(c(c1)F)Cl)Cl)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2cc(F)c(cc2Cl)Cl)CCC1=O
• InChI: InChI=1S/C18H23Cl2FN2O/c1-2-23-12-18(4-3-17(23)24)5-7-22(8-6-18)11-13-9-16(21)15(20)10-14(13)19/h9-10H,2-8,11-12H2,1H3
• InChIKey: DWNBLSUTDMCJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2,4-dichloro-5-fluorophenyl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2,4-dichloro-5-fluorophenyl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,4-dichloro-5-fluorobenzyl)-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0104692
• LogD (pH = 7.4): 3.3650842
• Log P: 3.5067852
• 摩尔折射率: 96.3374 cm^3
• 极化性: 37.17817 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.8
• LOG S: -5.17
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3