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

• ChemBase编号: 749091
• 分子式: C19H34N4O3
• 平均质量: 366.49826
• 单一同位素质量: 366.26309097
• SMILES: C1(=O)N(CC2(O1)CCN(CC(=O)N)CC2)CCCN(C1CCCCC1)C
• Canonical SMILES: CN(C1CCCCC1)CCCN1CC2(OC1=O)CCN(CC2)CC(=O)N
• InChI: InChI=1S/C19H34N4O3/c1-21(16-6-3-2-4-7-16)10-5-11-23-15-19(26-18(23)25)8-12-22(13-9-19)14-17(20)24/h16H,2-15H2,1H3,(H2,20,24)
• InChIKey: SWYKRRFAQPWJGX-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)acetamide
• IUPAC传统名: 2-(3-{3-[cyclohexyl(methyl)amino]propyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)acetamide
• 别名: 2-(3-{3-[cyclohexyl(methyl)amino]propyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.833301
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.5958037
• LogD (pH = 7.4): -2.5483294
• Log P: 0.36432034
• 摩尔折射率: 101.0601 cm^3
• 极化性: 39.715435 Å^3
• 极化表面积: 79.11 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: 1.68
• LOG S: -3.31
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 7