4-[(3-chloro-2-fluorophenyl)methyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 347350
• 分子式: C19H27ClFN3O
• 平均质量: 367.8885832
• 单一同位素质量: 367.1826684
• SMILES: C12(N(CCN(Cc3c(c(Cl)ccc3)F)C1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)Cc1cccc(c1F)Cl
• InChI: InChI=1S/C19H27ClFN3O/c1-3-24-10-9-19(8-7-17(24)25)14-23(12-11-22(19)2)13-15-5-4-6-16(20)18(15)21/h4-6H,3,7-14H2,1-2H3
• InChIKey: BYFCDOIMYWAQBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-chloro-2-fluorophenyl)methyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(3-chloro-2-fluorophenyl)methyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(3-chloro-2-fluorobenzyl)-9-ethyl-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): -0.57839763
• LogD (pH = 7.4): 1.1512047
• Log P: 2.381354
• 摩尔折射率: 100.0314 cm^3
• 极化性: 38.63017 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.08
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3