11-(2-chloro-6-fluoro-3-methylbenzoyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 585279
• 分子式: C19H27ClFN3O
• 平均质量: 367.8885832
• 单一同位素质量: 367.1826684
• SMILES: c1(C(=O)N2CC3(N(CCC2)C)CCN(CC3)C)c(c(ccc1F)C)Cl
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C19H27ClFN3O/c1-14-5-6-15(21)16(17(14)20)18(25)24-10-4-9-23(3)19(13-24)7-11-22(2)12-8-19/h5-6H,4,7-13H2,1-3H3
• InChIKey: YLPFTXQFHFZTBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(2-chloro-6-fluoro-3-methylbenzoyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 11-(2-chloro-6-fluoro-3-methylbenzoyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• 别名: 11-(2-chloro-6-fluoro-3-methylbenzoyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0341663
• LogD (pH = 7.4): 0.60335094
• Log P: 2.3890605
• 摩尔折射率: 101.2484 cm^3
• 极化性: 38.341236 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.96
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 1