2-{1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 480997
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: C12(N(CCN(C1)CC(=O)NCCc1ccc(cc1)OC)C)CCN(C(=O)CC2)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C22H34N4O3/c1-24-13-11-22(10-8-21(24)28)17-26(15-14-25(22)2)16-20(27)23-12-9-18-4-6-19(29-3)7-5-18/h4-7H,8-17H2,1-3H3,(H,23,27)
• InChIKey: YUHOILLEKGQEKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-{1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-N-[2-(4-methoxyphenyl)ethyl]acetamide
• 别名: 2-(1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.594999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.509211
• LogD (pH = 7.4): -0.7467228
• Log P: 0.3035062
• 摩尔折射率: 114.2833 cm^3
• 极化性: 44.482273 Å^3
• 极化表面积: 65.12 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: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.47
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6