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

• ChemBase编号: 704786
• 分子式: C21H38N4O3
• 平均质量: 394.55142
• 单一同位素质量: 394.2943911
• SMILES: C1(=O)N(CC2(O1)CCN(CC(=O)NCC)CC2)CCCN(C1CCCCC1)C
• Canonical SMILES: CCNC(=O)CN1CCC2(CC1)CN(C(=O)O2)CCCN(C1CCCCC1)C
• InChI: InChI=1S/C21H38N4O3/c1-3-22-19(26)16-24-14-10-21(11-15-24)17-25(20(27)28-21)13-7-12-23(2)18-8-5-4-6-9-18/h18H,3-17H2,1-2H3,(H,22,26)
• InChIKey: KJCWBWBUJPCGCN-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-ethylacetamide
• IUPAC传统名: 2-(3-{3-[cyclohexyl(methyl)amino]propyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-N-ethylacetamide
• 别名: 2-(3-{3-[cyclohexyl(methyl)amino]propyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 15.415998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2359343
• LogD (pH = 7.4): -2.0429199
• Log P: 0.9448044
• 摩尔折射率: 110.7054 cm^3
• 极化性: 43.3915 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 2.91
• LOG S: -4.56
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 8