2-[2-(3-methoxyphenoxy)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 400235
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)COc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)OCC(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C18H24N2O4/c1-19-9-4-7-18(17(19)22)8-10-20(13-18)16(21)12-24-15-6-3-5-14(11-15)23-2/h3,5-6,11H,4,7-10,12-13H2,1-2H3
• InChIKey: PJTVLBVHWHLFDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methoxyphenoxy)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(3-methoxyphenoxy)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3-methoxyphenoxy)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.576649
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7282049
• LogD (pH = 7.4): 0.72820514
• Log P: 0.72820514
• 摩尔折射率: 89.2975 cm^3
• 极化性: 34.766212 Å^3
• 极化表面积: 59.08 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: 0.94
• LOG S: -2.43
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4