methyl 2-{2-benzyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyridine-3-carboxylate

• ChemBase编号: 509098
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)CC2(C1)CCN(c1c(C(=O)OC)cccn1)CC2)Cc1ccccc1
• Canonical SMILES: COC(=O)c1cccnc1N1CCC2(CC1)CN(C(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-28-21(27)18-8-5-11-23-20(18)24-12-9-22(10-13-24)14-19(26)25(16-22)15-17-6-3-2-4-7-17/h2-8,11H,9-10,12-16H2,1H3
• InChIKey: NTESMWAUGBNINF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-benzyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyridine-3-carboxylate
• IUPAC传统名: methyl 2-{2-benzyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyridine-3-carboxylate
• 别名: methyl 2-(2-benzyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)nicotinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5511537
• LogD (pH = 7.4): 2.6249661
• Log P: 2.6259995
• 摩尔折射率: 107.8422 cm^3
• 极化性: 40.912186 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -4.02
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5