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

• ChemBase编号: 496339
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)Cc1onc(c1)C)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C22H27N3O4/c1-16-10-19(29-23-16)12-20(26)24-8-6-22(7-9-24)13-21(27)25(15-22)14-17-4-3-5-18(11-17)28-2/h3-5,10-11H,6-9,12-15H2,1-2H3
• InChIKey: RPBZRJSHVZXSSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-8-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-8-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxybenzyl)-8-[(3-methyl-5-isoxazolyl)acetyl]-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): 0.6740919
• LogD (pH = 7.4): 0.67409676
• Log P: 0.6740968
• 摩尔折射率: 108.5291 cm^3
• 极化性: 41.427578 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: 1.3
• LOG S: -3.21
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5