8-(1H-imidazol-2-ylmethyl)-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 710095
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C1(=O)N(CC(c2ccccc2)C)CC2(O1)CCN(Cc1ncc[nH]1)CC2
• Canonical SMILES: O=C1OC2(CN1CC(c1ccccc1)C)CCN(CC2)Cc1ncc[nH]1
• InChI: InChI=1S/C20H26N4O2/c1-16(17-5-3-2-4-6-17)13-24-15-20(26-19(24)25)7-11-23(12-8-20)14-18-21-9-10-22-18/h2-6,9-10,16H,7-8,11-15H2,1H3,(H,21,22)
• InChIKey: AFZMKVVAAGLQTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-imidazol-2-ylmethyl)-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(1H-imidazol-2-ylmethyl)-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(1H-imidazol-2-ylmethyl)-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.618488
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69434667
• LogD (pH = 7.4): 1.7761337
• Log P: 1.8726815
• 摩尔折射率: 99.9882 cm^3
• 极化性: 38.961082 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.05
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5