methyl 1-ethoxy-8-[(6-methylpyridin-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 364954
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(CC2)Cc1nc(ccc1)C
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)Cc1cccc(n1)C)C(=O)OC
• InChI: InChI=1S/C19H27N3O4/c1-4-26-22-17(23)12-16(18(24)25-3)19(22)8-10-21(11-9-19)13-15-7-5-6-14(2)20-15/h5-7,16H,4,8-13H2,1-3H3
• InChIKey: RQPQNUKXQFVUPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethoxy-8-[(6-methylpyridin-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-ethoxy-8-[(6-methylpyridin-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-ethoxy-8-[(6-methyl-2-pyridinyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.869179
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3838078
• LogD (pH = 7.4): 0.12246394
• Log P: 0.34674126
• 摩尔折射率: 95.9741 cm^3
• 极化性: 37.897114 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.67
• LOG S: -1.11
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6