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

• ChemBase编号: 831772
• 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(CCC(=O)N)CC2)CCCN(C1CCCCC1)C
• Canonical SMILES: CN(C1CCCCC1)CCCN1CC2(OC1=O)CCN(CC2)CCC(=O)N
• InChI: InChI=1S/C20H36N4O3/c1-22(17-6-3-2-4-7-17)11-5-12-24-16-20(27-19(24)26)9-14-23(15-10-20)13-8-18(21)25/h17H,2-16H2,1H3,(H2,21,25)
• InChIKey: QYGNAVNXYCJZHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 16.06673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.974757
• LogD (pH = 7.4): -3.6020963
• Log P: 0.6013331
• 摩尔折射率: 105.7595 cm^3
• 极化性: 41.55312 Å^3
• 极化表面积: 79.11 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.15
• 极化表面积: 79.11 Å^2