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

• ChemBase编号: 484991
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C1(=O)N(CC(c2ccccc2)C)CC2(O1)CCN(C(=O)c1[nH]ccc1)CC2
• Canonical SMILES: O=C1OC2(CN1CC(c1ccccc1)C)CCN(CC2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C21H25N3O3/c1-16(17-6-3-2-4-7-17)14-24-15-21(27-20(24)26)9-12-23(13-10-21)19(25)18-8-5-11-22-18/h2-8,11,16,22H,9-10,12-15H2,1H3
• InChIKey: DDVXKMHURLKAGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.760568
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.274466
• LogD (pH = 7.4): 2.2744658
• Log P: 2.274466
• 摩尔折射率: 102.6718 cm^3
• 极化性: 39.333138 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.06
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4