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

• ChemBase编号: 349133
• 分子式: C19H34N2O4
• 平均质量: 354.48426
• 单一同位素质量: 354.25185758
• SMILES: C12(C(CC(=O)N1OCCC(C)C)C(=O)OC)CCN(CC2)CC(C)C
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)CC(C)C)OCCC(C)C
• InChI: InChI=1S/C19H34N2O4/c1-14(2)6-11-25-21-17(22)12-16(18(23)24-5)19(21)7-9-20(10-8-19)13-15(3)4/h14-16H,6-13H2,1-5H3
• InChIKey: VFHLAXYLSGAGPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(3-methylbutoxy)-8-(2-methylpropyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-(3-methylbutoxy)-8-(2-methylpropyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-isobutyl-1-(3-methylbutoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.868572
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1388044
• LogD (pH = 7.4): 0.3850091
• Log P: 2.125512
• 摩尔折射率: 96.8669 cm^3
• 极化性: 38.47383 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.42
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8