3-[(2,6-difluoro-3-methylphenyl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 625240
• 分子式: C19H26F2N2O
• 平均质量: 336.4193464
• 单一同位素质量: 336.2013199
• SMILES: c1(c(c(ccc1F)C)F)CN1CCC2(CCN(C(=O)CC2)C)CC1
• Canonical SMILES: CN1CCC2(CCC1=O)CCN(CC2)Cc1c(F)ccc(c1F)C
• InChI: InChI=1S/C19H26F2N2O/c1-14-3-4-16(20)15(18(14)21)13-23-11-8-19(9-12-23)6-5-17(24)22(2)10-7-19/h3-4H,5-13H2,1-2H3
• InChIKey: KTCNUCPNHQUQNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,6-difluoro-3-methylphenyl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-[(2,6-difluoro-3-methylphenyl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-(2,6-difluoro-3-methylbenzyl)-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.17538688
• LogD (pH = 7.4): 1.947519
• Log P: 2.8866725
• 摩尔折射率: 91.9918 cm^3
• 极化性: 34.803467 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.03
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2