8-[2-(2-methylphenyl)acetyl]-2-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 412361
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)Cc1c(C)cccc1)CC2)CC1OCCC1
• Canonical SMILES: O=C(N1CCC2(CC1)CC(=O)N(C2)CC1CCCO1)Cc1ccccc1C
• InChI: InChI=1S/C22H30N2O3/c1-17-5-2-3-6-18(17)13-20(25)23-10-8-22(9-11-23)14-21(26)24(16-22)15-19-7-4-12-27-19/h2-3,5-6,19H,4,7-16H2,1H3
• InChIKey: DJVDAVXVRVWBLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2-methylphenyl)acetyl]-2-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(2-methylphenyl)acetyl]-2-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2-methylphenyl)acetyl]-2-(tetrahydro-2-furanylmethyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6233883
• LogD (pH = 7.4): 1.6233888
• Log P: 1.6233888
• 摩尔折射率: 104.8382 cm^3
• 极化性: 40.639297 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.51
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4