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

• ChemBase编号: 695037
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(CN2C(=O)CC3(C2)CCN(CC3)CCOc2ccccc2)c(onc1C)C
• Canonical SMILES: O=C1CC2(CN1Cc1c(C)noc1C)CCN(CC2)CCOc1ccccc1
• InChI: InChI=1S/C22H29N3O3/c1-17-20(18(2)28-23-17)15-25-16-22(14-21(25)26)8-10-24(11-9-22)12-13-27-19-6-4-3-5-7-19/h3-7H,8-16H2,1-2H3
• InChIKey: YKAHXLRAYDPTRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3249458
• LogD (pH = 7.4): 0.3830672
• Log P: 1.6941438
• 摩尔折射率: 108.8972 cm^3
• 极化性: 41.643204 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.16
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6