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

• ChemBase编号: 706208
• 分子式: C18H25FN4O2
• 平均质量: 348.4151032
• 单一同位素质量: 348.19615428
• SMILES: N1(C(=O)NCc2cc(F)ccc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C18H25FN4O2/c1-22-9-10-23(13-18(22)6-5-16(24)20-8-7-18)17(25)21-12-14-3-2-4-15(19)11-14/h2-4,11H,5-10,12-13H2,1H3,(H,20,24)(H,21,25)
• InChIKey: FSBDIIFPCZAZGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.190561
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1262546
• LogD (pH = 7.4): -0.3654444
• Log P: 0.31385025
• 摩尔折射率: 93.4259 cm^3
• 极化性: 35.743355 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.16
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2