N-[3-(3-fluorophenyl)phenyl]-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 639197
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)Nc2cc(c3cc(F)ccc3)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)NC(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C22H24FN3O2/c1-25-11-4-9-22(20(25)27)10-12-26(15-22)21(28)24-19-8-3-6-17(14-19)16-5-2-7-18(23)13-16/h2-3,5-8,13-14H,4,9-12,15H2,1H3,(H,24,28)
• InChIKey: SQUGNIAFLCIAKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-fluorophenyl)phenyl]-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-[3-(3-fluorophenyl)phenyl]-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-(3'-fluorobiphenyl-3-yl)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.272252
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.066599
• LogD (pH = 7.4): 3.0665987
• Log P: 3.0665991
• 摩尔折射率: 107.3566 cm^3
• 极化性: 41.4183 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.34
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2