2-cyclopropanecarbonyl-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 603704
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(C(=O)C2CC2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1=O)CCN(C2)C(=O)C1CC1
• InChI: InChI=1S/C19H23FN2O2/c20-16-6-2-14(3-7-16)12-21-10-1-8-19(18(21)24)9-11-22(13-19)17(23)15-4-5-15/h2-3,6-7,15H,1,4-5,8-13H2
• InChIKey: XGZLOSJPMVVTHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-cyclopropanecarbonyl-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(cyclopropylcarbonyl)-7-(4-fluorobenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0159438
• LogD (pH = 7.4): 2.015944
• Log P: 2.015944
• 摩尔折射率: 89.1004 cm^3
• 极化性: 34.178288 Å^3
• 极化表面积: 40.62 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: 1.14
• LOG S: -3.08
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3