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

• ChemBase编号: 715726
• 分子式: C20H33N3O4
• 平均质量: 379.49372
• 单一同位素质量: 379.24710655
• SMILES: N1(C(C(=O)N2CCC3(CN(C(=O)C3)CC(C)C)CC2)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N1CCC2(CC1)CC(=O)N(C2)CC(C)C
• InChI: InChI=1S/C20H33N3O4/c1-15(2)13-22-14-20(12-17(22)24)7-10-21(11-8-20)18(25)16-6-4-5-9-23(16)19(26)27-3/h15-16H,4-14H2,1-3H3
• InChIKey: UNPNEFFZIRRRDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.988111
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.90134734
• LogD (pH = 7.4): 0.90134805
• Log P: 0.90134805
• 摩尔折射率: 101.7757 cm^3
• 极化性: 39.74444 Å^3
• 极化表面积: 70.16 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: 1.29
• LOG S: -3.07
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4