2-(4-chloro-3-fluorobenzoyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 630067
• 分子式: C19H22ClFN2O2
• 平均质量: 364.8415832
• 单一同位素质量: 364.13538385
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)c2cc(c(cc2)Cl)F)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccc(c(c1)F)Cl)CC1CC1
• InChI: InChI=1S/C19H22ClFN2O2/c20-15-5-4-14(10-16(15)21)17(24)23-9-7-19(12-23)6-1-8-22(18(19)25)11-13-2-3-13/h4-5,10,13H,1-3,6-9,11-12H2
• InChIKey: AXDIUNDODXLWRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3-fluorobenzoyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4-chloro-3-fluorobenzoyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(4-chloro-3-fluorobenzoyl)-7-(cyclopropylmethyl)-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): 2.7504697
• LogD (pH = 7.4): 2.750471
• Log P: 2.750471
• 摩尔折射率: 94.5059 cm^3
• 极化性: 35.9167 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: 2.53
• LOG S: -4.02
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3