4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 352377
• 分子式: C19H27ClFN3O
• 平均质量: 367.8885832
• 单一同位素质量: 367.1826684
• SMILES: c1(c(c(ccc1Cl)C)F)CN1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)Cc1c(Cl)ccc(c1F)C
• InChI: InChI=1S/C19H27ClFN3O/c1-14-4-5-16(20)15(18(14)21)12-24-11-10-23(3)19(13-24)7-6-17(25)22(2)9-8-19/h4-5H,6-13H2,1-3H3
• InChIKey: PZHUCKXEFMYQHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(6-chloro-2-fluoro-3-methylbenzyl)-1,9-dimethyl-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): -0.45258003
• LogD (pH = 7.4): 1.266683
• Log P: 2.5379674
• 摩尔折射率: 100.324 cm^3
• 极化性: 38.533485 Å^3
• 极化表面积: 26.79 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: 1.94
• LOG S: -3.54
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2