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

• ChemBase编号: 595436
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)COc1c(C)cccc1)CC2)CC1OCCC1
• Canonical SMILES: O=C(N1CCC2(CC1)CC(=O)N(C2)CC1CCCO1)COc1ccccc1C
• InChI: InChI=1S/C22H30N2O4/c1-17-5-2-3-7-19(17)28-15-21(26)23-10-8-22(9-11-23)13-20(25)24(16-22)14-18-6-4-12-27-18/h2-3,5,7,18H,4,6,8-16H2,1H3
• InChIKey: XWUKZUNWTUATGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.585857
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3059521
• LogD (pH = 7.4): 1.3059524
• Log P: 1.3059524
• 摩尔折射率: 106.0784 cm^3
• 极化性: 41.332264 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.31
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5