9-ethyl-4-(4-fluorobenzoyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 543165
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: N1(C(=O)c2ccc(cc2)F)CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3O2/c1-3-22-11-10-19(9-8-17(22)24)14-23(13-12-21(19)2)18(25)15-4-6-16(20)7-5-15/h4-7H,3,8-14H2,1-2H3
• InChIKey: NLFBIHXVBVRJAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-4-(4-fluorobenzoyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-4-(4-fluorobenzoyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-4-(4-fluorobenzoyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9442452
• LogD (pH = 7.4): 0.7270416
• Log P: 1.133905
• 摩尔折射率: 95.5557 cm^3
• 极化性: 36.216816 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.98
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2