2-(2-chloro-6-fluoro-3-methylbenzoyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 613492
• 分子式: C20H24ClFN2O2
• 平均质量: 378.8681632
• 单一同位素质量: 378.15103392
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)c2c(c(ccc2F)C)Cl)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1c(F)ccc(c1Cl)C)CC1CC1
• InChI: InChI=1S/C20H24ClFN2O2/c1-13-3-6-15(22)16(17(13)21)18(25)24-10-8-20(12-24)7-2-9-23(19(20)26)11-14-4-5-14/h3,6,14H,2,4-5,7-12H2,1H3
• InChIKey: JPEDEBMQMGTIAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluoro-3-methylbenzoyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-chloro-6-fluoro-3-methylbenzoyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2-chloro-6-fluoro-3-methylbenzoyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2638912
• LogD (pH = 7.4): 3.2638927
• Log P: 3.2638927
• 摩尔折射率: 99.5471 cm^3
• 极化性: 37.664623 Å^3
• 极化表面积: 40.62 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.81
• 极化表面积: 40.62 Å^2