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

• ChemBase编号: 781903
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: C1(=O)N(CC(c2ccccc2)C)CC2(O1)CCN(C(=O)Cc1onc(c1)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)OC(=O)N(C2)CC(c1ccccc1)C)Cc1onc(c1)C
• InChI: InChI=1S/C22H27N3O4/c1-16(18-6-4-3-5-7-18)14-25-15-22(28-21(25)27)8-10-24(11-9-22)20(26)13-19-12-17(2)23-29-19/h3-7,12,16H,8-11,13-15H2,1-2H3
• InChIKey: WJCSUFHGQNEEKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(3-methylisoxazol-5-yl)acetyl]-3-(2-phenylpropyl)-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): 1.670658
• LogD (pH = 7.4): 1.6706628
• Log P: 1.6706629
• 摩尔折射率: 107.9979 cm^3
• 极化性: 41.445698 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5
• 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: -4.27
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5