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

• ChemBase编号: 382339
• 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)Nc1ccc(F)cc1
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)Nc1ccc(cc1)F
• 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)22-17-6-4-16(21)5-7-17/h3-7H,1,8-15H2,2H3,(H,22,27)
• InChIKey: DGMGNGNFYQOKTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-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-(4-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-(4-fluorophenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.696913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.66169405
• LogD (pH = 7.4): 1.0555983
• Log P: 1.5618714
• 摩尔折射率: 104.4311 cm^3
• 极化性: 39.156017 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: 2.13
• LOG S: -3.75
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3