2-[2-methoxy-4-({3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl}methyl)phenoxy]acetamide

• ChemBase编号: 436764
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(Cc2cc(c(OCC(=O)N)cc2)OC)CCC2(CCN(CC2)C)CCC1
• Canonical SMILES: COc1cc(ccc1OCC(=O)N)CN1CCCC2(CC1)CCN(CC2)C
• InChI: InChI=1S/C21H33N3O3/c1-23-11-7-21(8-12-23)6-3-10-24(13-9-21)15-17-4-5-18(19(14-17)26-2)27-16-20(22)25/h4-5,14H,3,6-13,15-16H2,1-2H3,(H2,22,25)
• InChIKey: KFJUKMTZWQCASO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methoxy-4-({3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[2-methoxy-4-({3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl}methyl)phenoxy]acetamide
• 别名: 2-{2-methoxy-4-[(3-methyl-3,9-diazaspiro[5.6]dodec-9-yl)methyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 15.161024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.951114
• LogD (pH = 7.4): -2.2977328
• Log P: 1.3954455
• 摩尔折射率: 107.7255 cm^3
• 极化性: 42.10453 Å^3
• 极化表面积: 68.03 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: 1.7
• LOG S: -3.39
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 6