N-[2-(4-methoxyphenyl)ethyl]-2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}acetamide

• ChemBase编号: 313917
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C12(C(=O)N(CCC2)C)CN(CC(=O)NCCc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CN1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C20H29N3O3/c1-22-12-3-9-20(19(22)25)10-13-23(15-20)14-18(24)21-11-8-16-4-6-17(26-2)7-5-16/h4-7H,3,8-15H2,1-2H3,(H,21,24)
• InChIKey: YFSGLHYOWMXOHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}acetamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}acetamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-2-(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.520543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9030309
• LogD (pH = 7.4): -0.13847984
• Log P: 0.89225835
• 摩尔折射率: 101.2353 cm^3
• 极化性: 39.274235 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.56
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6