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

• ChemBase编号: 419171
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: N1(C(=O)c2c(cc(cc2)F)C)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: Fc1ccc(c(c1)C)C(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C19H26FN3O2/c1-14-12-15(20)4-5-16(14)18(25)23-11-10-22(3)19(13-23)7-6-17(24)21(2)9-8-19/h4-5,12H,6-11,13H2,1-3H3
• InChIKey: NBVABXWGKZAWRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluoro-2-methylbenzoyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(4-fluoro-2-methylbenzoyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(4-fluoro-2-methylbenzoyl)-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): -0.86381733
• LogD (pH = 7.4): 0.83326787
• Log P: 1.2905185
• 摩尔折射率: 95.8483 cm^3
• 极化性: 36.143097 Å^3
• 极化表面积: 43.86 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: 1.39
• LOG S: -2.92
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1