2-ethyl-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 861648
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(Cc1onc(c1)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2onc(c2)C)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-3-25-16-22(14-20(21(25)26)18-7-5-4-6-8-18)9-11-24(12-10-22)15-19-13-17(2)23-27-19/h4-8,13,20H,3,9-12,14-16H2,1-2H3
• InChIKey: YYPKPZUNJBXCSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[(3-methyl-5-isoxazolyl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.30719712
• LogD (pH = 7.4): 1.4645895
• Log P: 2.2487009
• 摩尔折射率: 107.0919 cm^3
• 极化性: 41.036777 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.96
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4