butyl 1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxylate

• ChemBase编号: 841345
• 分子式: C16H29N3O3
• 平均质量: 311.41976
• 单一同位素质量: 311.2208918
• SMILES: N1(C(=O)OCCCC)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CCCCOC(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C16H29N3O3/c1-4-5-12-22-15(21)19-11-10-18(3)16(13-19)7-6-14(20)17(2)9-8-16/h4-13H2,1-3H3
• InChIKey: IXEYXURGAAIIRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxylate
• IUPAC传统名: butyl 1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxylate
• 别名: butyl 1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxylate

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 1.67
• LOG S: -2.9
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): -1.437501
• LogD (pH = 7.4): 0.26163578
• Log P: 0.7234109
• 摩尔折射率: 85.4174 cm^3
• 极化性: 33.397778 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0