9-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 583800
• 分子式: C17H23ClFN3O2
• 平均质量: 355.8348232
• 单一同位素质量: 355.14628289
• SMILES: c1(c(c(ccc1Cl)OC)F)CN1CCC2(C(=O)NCCN2C)CC1
• Canonical SMILES: COc1ccc(c(c1F)CN1CCC2(CC1)N(C)CCNC2=O)Cl
• InChI: InChI=1S/C17H23ClFN3O2/c1-21-10-7-20-16(23)17(21)5-8-22(9-6-17)11-12-13(18)3-4-14(24-2)15(12)19/h3-4H,5-11H2,1-2H3,(H,20,23)
• InChIKey: OGPLYWAFIYOZTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-(6-chloro-2-fluoro-3-methoxybenzyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 12.542142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7654371
• LogD (pH = 7.4): 1.0774983
• Log P: 1.481863
• 摩尔折射率: 92.4105 cm^3
• 极化性: 35.644703 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.65
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3