8-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 426939
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(c(onc1C)C)CN1CCC2(CN(C(=O)C2)CCCc2ccccc2)CC1
• Canonical SMILES: O=C1CC2(CN1CCCc1ccccc1)CCN(CC2)Cc1c(C)noc1C
• InChI: InChI=1S/C23H31N3O2/c1-18-21(19(2)28-24-18)16-25-13-10-23(11-14-25)15-22(27)26(17-23)12-6-9-20-7-4-3-5-8-20/h3-5,7-8H,6,9-17H2,1-2H3
• InChIKey: UXAPPHTYVPLFTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3,5-dimethyl-4-isoxazolyl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.25219265
• LogD (pH = 7.4): 1.5162865
• Log P: 2.5077972
• 摩尔折射率: 112.3136 cm^3
• 极化性: 42.80219 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.65
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6