9-(2-methoxyethyl)-1-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 646953
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: C12(N(CCN(C1)Cc1onc(c1)C)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)Cc1onc(c1)C
• InChI: InChI=1S/C18H30N4O3/c1-15-12-16(25-19-15)13-21-9-8-20(2)18(14-21)5-4-17(23)22(7-6-18)10-11-24-3/h12H,4-11,13-14H2,1-3H3
• InChIKey: FPJBPBTYGHXPMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxyethyl)-1-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-methoxyethyl)-1-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-methoxyethyl)-1-methyl-4-[(3-methylisoxazol-5-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): -3.164595
• LogD (pH = 7.4): -1.4014745
• Log P: -0.3532593
• 摩尔折射率: 97.2161 cm^3
• 极化性: 37.370026 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: -0.39
• LOG S: -2.73
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 5