methyl 6-{[7-(2-methoxyacetyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl}pyridine-2-carboxylate

• ChemBase编号: 534708
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)COC)CC2(CN(Cc3nc(C(=O)OC)ccc3)CC2)CCC1
• Canonical SMILES: COCC(=O)N1CCCC2(C1)CCN(C2)Cc1cccc(n1)C(=O)OC
• InChI: InChI=1S/C19H27N3O4/c1-25-12-17(23)22-9-4-7-19(14-22)8-10-21(13-19)11-15-5-3-6-16(20-15)18(24)26-2/h3,5-6H,4,7-14H2,1-2H3
• InChIKey: PMQXHPRJQZXAET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[7-(2-methoxyacetyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl}pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[7-(2-methoxyacetyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl}pyridine-2-carboxylate
• 别名: methyl 6-{[7-(methoxyacetyl)-2,7-diazaspiro[4.5]dec-2-yl]methyl}pyridine-2-carboxylate

理论计算性质

JChem

• 摩尔折射率: 97.0811 cm^3
• 极化性: 37.951218 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 19.83159
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1607502
• LogD (pH = 7.4): 0.34480897
• Log P: 0.56832445

Provided by Chembridge

• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 0.21
• LOG S: -3.33