9-ethyl-N-(5-fluoro-2-methylphenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase编号: 690088
• 分子式: C20H29FN4O2
• 平均质量: 376.4682632
• 单一同位素质量: 376.22745441
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CC)Nc1cc(ccc1C)F
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)Nc1cc(F)ccc1C
• InChI: InChI=1S/C20H29FN4O2/c1-4-24-10-9-20(8-7-18(24)26)14-25(12-11-23(20)3)19(27)22-17-13-16(21)6-5-15(17)2/h5-6,13H,4,7-12,14H2,1-3H3,(H,22,27)
• InChIKey: MSAQWGCLEQJLQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-N-(5-fluoro-2-methylphenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• IUPAC传统名: 9-ethyl-N-(5-fluoro-2-methylphenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• 别名: 9-ethyl-N-(5-fluoro-2-methylphenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.2232358
• Log P: 1.700851
• 摩尔折射率: 105.0582 cm^3
• 极化性: 39.32769 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.968313
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4827714

Provided by Chembridge

• Log P: 2.54
• LOG S: -4.11
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1