ethyl 9-(cyclopropylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxylate

• ChemBase编号: 825046
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: N1(C(=O)OCC)CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: CCOC(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C17H29N3O3/c1-3-23-16(22)20-11-10-18(2)17(13-20)7-6-15(21)19(9-8-17)12-14-4-5-14/h14H,3-13H2,1-2H3
• InChIKey: BDWQKPWOUQEENY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.84
• 极化表面积: 53.09 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5534788
• LogD (pH = 7.4): 0.12220028
• Log P: 0.53689706
• 摩尔折射率: 88.2344 cm^3
• 极化性: 34.51325 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4