N-(3-chloro-4-fluorophenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase编号: 538960
• 分子式: C17H22ClFN4O2
• 平均质量: 368.8335832
• 单一同位素质量: 368.14153186
• SMILES: C(=O)(N1CC2(N(CC1)C)CCC(=O)NCC2)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C17H22ClFN4O2/c1-22-8-9-23(11-17(22)5-4-15(24)20-7-6-17)16(25)21-12-2-3-14(19)13(18)10-12/h2-3,10H,4-9,11H2,1H3,(H,20,24)(H,21,25)
• InChIKey: XLETYZBUOJWWCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• 别名: N-(3-chloro-4-fluorophenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.326229
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.214937
• LogD (pH = 7.4): 0.543934
• Log P: 1.2109903
• 摩尔折射率: 95.1765 cm^3
• 极化性: 35.853462 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 1.38
• LOG S: -3.07
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 1