methyl 6-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-3-carboxylate

• ChemBase编号: 696149
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)CCC2(C1)CN(c1ncc(C(=O)OC)cc1)CCC2)C1CC1
• Canonical SMILES: COC(=O)c1ccc(nc1)N1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C19H25N3O3/c1-25-18(24)14-3-6-16(20-11-14)21-10-2-8-19(12-21)9-7-17(23)22(13-19)15-4-5-15/h3,6,11,15H,2,4-5,7-10,12-13H2,1H3
• InChIKey: AQAOCDJDHYVFSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-3-carboxylate
• IUPAC传统名: methyl 6-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-3-carboxylate
• 别名: methyl 6-(8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)nicotinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.925955
• LogD (pH = 7.4): 1.9670159
• Log P: 1.9675671
• 摩尔折射率: 94.8878 cm^3
• 极化性: 36.134106 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.46
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4