methyl 1-(3-methylbutoxy)-8-[(6-methylpyridin-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 339811
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: C12(C(CC(=O)N1OCCC(C)C)C(=O)OC)CCN(CC2)Cc1nc(ccc1)C
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cccc(n1)C)OCCC(C)C
• InChI: InChI=1S/C22H33N3O4/c1-16(2)8-13-29-25-20(26)14-19(21(27)28-4)22(25)9-11-24(12-10-22)15-18-7-5-6-17(3)23-18/h5-7,16,19H,8-15H2,1-4H3
• InChIKey: RVFUJVKAUGUJRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(3-methylbutoxy)-8-[(6-methylpyridin-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-(3-methylbutoxy)-8-[(6-methylpyridin-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(3-methylbutoxy)-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: 18.86857
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.1296976
• LogD (pH = 7.4): 1.3765742
• Log P: 1.6008514
• 摩尔折射率: 109.6477 cm^3
• 极化性: 43.406548 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.62
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8