8-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-2-cyclopropyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 512754
• 分子式: C20H26ClFN2O
• 平均质量: 364.8846432
• 单一同位素质量: 364.17176936
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(c(ccc1F)C)Cl)CCC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)Cc1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C20H26ClFN2O/c1-14-3-6-17(22)16(19(14)21)11-23-10-2-8-20(12-23)9-7-18(25)24(13-20)15-4-5-15/h3,6,15H,2,4-5,7-13H2,1H3
• InChIKey: JVFKZUUQPJGFEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-2-cyclopropyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-2-cyclopropyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2-chloro-6-fluoro-3-methylbenzyl)-2-cyclopropyl-2,8-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): 1.7118688
• LogD (pH = 7.4): 3.3396447
• Log P: 3.680826
• 摩尔折射率: 98.8824 cm^3
• 极化性: 38.121693 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: 3.11
• LOG S: -4.52
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3