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

• ChemBase编号: 831385
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: n1c(onc1C)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)Cc1onc(n1)C
• InChI: InChI=1S/C17H29N5O3/c1-14-18-15(25-19-14)12-21-9-8-20(2)17(13-21)5-4-16(23)22(7-6-17)10-11-24-3/h4-13H2,1-3H3
• InChIKey: YYCSQVHQFSVPQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxyethyl)-1-methyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-methoxyethyl)-1-methyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-methoxyethyl)-1-methyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.1777081
• LogD (pH = 7.4): -1.3859123
• Log P: -0.45380375
• 摩尔折射率: 95.8726 cm^3
• 极化性: 36.523876 Å^3
• 极化表面积: 74.94 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: 7
• 质子供体: 0
• Log P: -0.21
• LOG S: -2.89
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 5