2-[(3,4-difluorophenyl)methyl]-N,N-dimethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 583957
• 分子式: C18H23F2N3O2
• 平均质量: 351.3909264
• 单一同位素质量: 351.17583343
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)N(C)C)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C18H23F2N3O2/c1-21(2)17(25)22-7-5-18(6-8-22)10-16(24)23(12-18)11-13-3-4-14(19)15(20)9-13/h3-4,9H,5-8,10-12H2,1-2H3
• InChIKey: JUZNHGKJCWAZLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-N,N-dimethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-N,N-dimethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
• 别名: 2-(3,4-difluorobenzyl)-N,N-dimethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9807218
• LogD (pH = 7.4): 0.98072207
• Log P: 0.98072207
• 摩尔折射率: 90.3359 cm^3
• 极化性: 33.952904 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.83
• LOG S: -3.33
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2