3-(pentan-2-yl)-8-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 684150
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc(no1)c1ccccc1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C22H29N3O3/c1-3-7-17(2)25-16-22(27-21(25)26)10-12-24(13-11-22)15-19-14-20(23-28-19)18-8-5-4-6-9-18/h4-6,8-9,14,17H,3,7,10-13,15-16H2,1-2H3
• InChIKey: ULPMGIJIAPYUOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pentan-2-yl)-8-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(pentan-2-yl)-8-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[(3-phenylisoxazol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.165459
• LogD (pH = 7.4): 2.9252474
• Log P: 3.5979743
• 摩尔折射率: 108.2433 cm^3
• 极化性: 43.169846 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: 3.4
• LOG S: -3.89
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6