9-(2-methoxyethyl)-1-methyl-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 580350
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: n1c(coc1C)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)Cc1coc(n1)C
• InChI: InChI=1S/C18H30N4O3/c1-15-19-16(13-25-15)12-21-9-8-20(2)18(14-21)5-4-17(23)22(7-6-18)10-11-24-3/h13H,4-12,14H2,1-3H3
• InChIKey: UTKPOSIPABIJNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxyethyl)-1-methyl-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-methoxyethyl)-1-methyl-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-methoxyethyl)-1-methyl-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4739163
• LogD (pH = 7.4): -1.717792
• Log P: -0.622748
• 摩尔折射率: 95.933 cm^3
• 极化性: 37.369198 Å^3
• 极化表面积: 62.05 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: 6
• 质子供体: 0
• Log P: -0.76
• LOG S: -2.42
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 5