4-[(5-fluoro-2-methylphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 428808
• 分子式: C19H28FN3O
• 平均质量: 333.4435232
• 单一同位素质量: 333.22164075
• SMILES: C12(N(CCN(C1)Cc1c(ccc(c1)F)C)C)CCN(C(=O)CC2)C
• Canonical SMILES: Fc1ccc(c(c1)CN1CCN(C2(C1)CCC(=O)N(CC2)C)C)C
• InChI: InChI=1S/C19H28FN3O/c1-15-4-5-17(20)12-16(15)13-23-11-10-22(3)19(14-23)7-6-18(24)21(2)9-8-19/h4-5,12H,6-11,13-14H2,1-3H3
• InChIKey: LGEHUDIZQMAOKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-fluoro-2-methylphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(5-fluoro-2-methylphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(5-fluoro-2-methylbenzyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 极化性: 36.64285 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2191123
• LogD (pH = 7.4): 0.4173316
• Log P: 1.9339229
• 摩尔折射率: 95.5192 cm^3

Provided by Chembridge

• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.16