N-(2-fluorophenyl)-1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase编号: 346232
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CC=C)Nc1c(F)cccc1
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C20H27FN4O2/c1-3-11-24-12-10-20(9-8-18(24)26)15-25(14-13-23(20)2)19(27)22-17-7-5-4-6-16(17)21/h3-7H,1,8-15H2,2H3,(H,22,27)
• InChIKey: LXBPNFJTVWNHJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• IUPAC传统名: N-(2-fluorophenyl)-1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• 别名: 9-allyl-N-(2-fluorophenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.417206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6143942
• LogD (pH = 7.4): 1.0893832
• Log P: 1.5618714
• 摩尔折射率: 104.4311 cm^3
• 极化性: 39.157146 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.6
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3