N-[(4-fluorophenyl)methyl]-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 479222
• 分子式: C17H23FN4O2
• 平均质量: 334.3885232
• 单一同位素质量: 334.18050422
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)NCc1ccc(F)cc1)CC2
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C17H23FN4O2/c1-21-11-8-19-15(23)17(21)6-9-22(10-7-17)16(24)20-12-13-2-4-14(18)5-3-13/h2-5H,6-12H2,1H3,(H,19,23)(H,20,24)
• InChIKey: XSROXZDJVJMQAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• 别名: N-(4-fluorobenzyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.900853
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0871695
• LogD (pH = 7.4): 0.0707605
• Log P: 0.15251449
• 摩尔折射率: 88.9871 cm^3
• 极化性: 33.911167 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: 0.39
• LOG S: -1.97
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2