butyl 9-(2-methoxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxylate

• ChemBase编号: 636501
• 分子式: C18H33N3O4
• 平均质量: 355.47232
• 单一同位素质量: 355.24710655
• SMILES: N1(C(=O)OCCCC)CC2(N(CC1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: CCCCOC(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CCOC)C
• InChI: InChI=1S/C18H33N3O4/c1-4-5-13-25-17(23)21-11-10-19(2)18(15-21)7-6-16(22)20(9-8-18)12-14-24-3/h4-15H2,1-3H3
• InChIKey: ARWWZTKNDOHNGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 9-(2-methoxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxylate
• IUPAC传统名: butyl 9-(2-methoxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxylate
• 别名: butyl 9-(2-methoxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4139398
• LogD (pH = 7.4): 0.26173884
• Log P: 0.67643535
• 摩尔折射率: 96.4609 cm^3
• 极化性: 37.78578 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.23
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7