7-[(2,3-difluorophenyl)methyl]-2-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 397483
• 分子式: C21H21F2N3O3
• 平均质量: 401.4065464
• 单一同位素质量: 401.15509799
• SMILES: C12(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CN(C(=O)c2c[nH]c(=O)cc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccc(=O)[nH]c1)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H21F2N3O3/c22-16-4-1-3-15(18(16)23)12-25-9-2-7-21(20(25)29)8-10-26(13-21)19(28)14-5-6-17(27)24-11-14/h1,3-6,11H,2,7-10,12-13H2,(H,24,27)
• InChIKey: ICXJBVWWRFXTEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-(6-oxo-1H-pyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-difluorobenzyl)-2-[(6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 10.587152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.054107
• LogD (pH = 7.4): 1.0538614
• Log P: 1.0541114
• 摩尔折射率: 103.3184 cm^3
• 极化性: 38.356007 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.65
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3