8-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 607037
• 分子式: C16H20ClFN2O
• 平均质量: 310.7942032
• 单一同位素质量: 310.12481917
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cc(c(cc1)F)Cl)CC2)C
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C16H20ClFN2O/c1-19-11-16(9-15(19)21)4-6-20(7-5-16)10-12-2-3-14(18)13(17)8-12/h2-3,8H,4-7,9-11H2,1H3
• InChIKey: LYMKDNJVBNDZPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(3-chloro-4-fluorobenzyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.058329027
• LogD (pH = 7.4): 1.7164632
• Log P: 2.101364
• 摩尔折射率: 82.183 cm^3
• 极化性: 31.596294 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.58
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2