2-(5-chloro-2-fluorobenzoyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 692424
• 分子式: C20H24ClFN2O2
• 平均质量: 378.8681632
• 单一同位素质量: 378.15103392
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)c2c(ccc(c2)Cl)F)CC1
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1)F
• InChI: InChI=1S/C20H24ClFN2O2/c21-15-5-6-17(22)16(11-15)18(25)24-10-8-20(13-24)7-2-9-23(19(20)26)12-14-3-1-4-14/h5-6,11,14H,1-4,7-10,12-13H2
• InChIKey: SMALJUFHWCOZDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-2-fluorobenzoyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5-chloro-2-fluorobenzoyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(5-chloro-2-fluorobenzoyl)-7-(cyclobutylmethyl)-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): 3.1950386
• LogD (pH = 7.4): 3.1950397
• Log P: 3.1950397
• 摩尔折射率: 99.1069 cm^3
• 极化性: 37.71569 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: 2.34
• LOG S: -3.96
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3