8-(4-chloro-3-fluorobenzoyl)-2-cyclopropyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 849202
• 分子式: C19H22ClFN2O2
• 平均质量: 364.8415832
• 单一同位素质量: 364.13538385
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1cc(c(cc1)Cl)F)CCC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)C(=O)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C19H22ClFN2O2/c20-15-5-2-13(10-16(15)21)18(25)22-9-1-7-19(11-22)8-6-17(24)23(12-19)14-3-4-14/h2,5,10,14H,1,3-4,6-9,11-12H2
• InChIKey: VYZMTCCJBPREMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-chloro-3-fluorobenzoyl)-2-cyclopropyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(4-chloro-3-fluorobenzoyl)-2-cyclopropyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(4-chloro-3-fluorobenzoyl)-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): 2.5239997
• LogD (pH = 7.4): 2.5240002
• Log P: 2.5240002
• 摩尔折射率: 94.1703 cm^3
• 极化性: 35.916702 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.79
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2