N-{2-methyl-4-[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]pentan-2-yl}acetamide

• ChemBase编号: 495801
• 分子式: C20H37N3O3
• 平均质量: 367.52608
• 单一同位素质量: 367.28349206
• SMILES: C1(=O)N(CC2(O1)CCN(C(CC(NC(=O)C)(C)C)C)CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)C(CC(NC(=O)C)(C)C)C)C
• InChI: InChI=1S/C20H37N3O3/c1-15(2)7-10-23-14-20(26-18(23)25)8-11-22(12-9-20)16(3)13-19(5,6)21-17(4)24/h15-16H,7-14H2,1-6H3,(H,21,24)
• InChIKey: XTKUIZDAXUDLIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-4-[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]pentan-2-yl}acetamide
• IUPAC传统名: N-{2-methyl-4-[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]pentan-2-yl}acetamide
• 别名: N-{1,1-dimethyl-3-[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl]butyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.662537
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6766491
• LogD (pH = 7.4): -0.2018344
• Log P: 1.6218722
• 摩尔折射率: 103.4116 cm^3
• 极化性: 40.74855 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.28
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7