2-(3-{3-[cyclohexyl(methyl)amino]propyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-N-methylacetamide

• ChemBase编号: 835702
• 分子式: C20H36N4O3
• 平均质量: 380.52484
• 单一同位素质量: 380.27874103
• SMILES: C1(=O)N(CC2(O1)CCN(CC(=O)NC)CC2)CCCN(C1CCCCC1)C
• Canonical SMILES: CNC(=O)CN1CCC2(CC1)CN(C(=O)O2)CCCN(C1CCCCC1)C
• InChI: InChI=1S/C20H36N4O3/c1-21-18(25)15-23-13-9-20(10-14-23)16-24(19(26)27-20)12-6-11-22(2)17-7-4-3-5-8-17/h17H,3-16H2,1-2H3,(H,21,25)
• InChIKey: NGSZBJUDFKMMKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{3-[cyclohexyl(methyl)amino]propyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-N-methylacetamide
• IUPAC传统名: 2-(3-{3-[cyclohexyl(methyl)amino]propyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-N-methylacetamide
• 别名: 2-(3-{3-[cyclohexyl(methyl)amino]propyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.460948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.555706
• LogD (pH = 7.4): -2.385269
• Log P: 0.58799636
• 摩尔折射率: 105.9568 cm^3
• 极化性: 41.55312 Å^3
• 极化表面积: 65.12 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: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -4.01
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7