butyl 2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate

• ChemBase编号: 775405
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)OCCCC)CC2)CCc1nc[nH]c1
• Canonical SMILES: CCCCOC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C19H30N4O3/c1-2-3-12-26-18(25)22-10-7-19(8-11-22)6-4-17(24)23(14-19)9-5-16-13-20-15-21-16/h13,15H,2-12,14H2,1H3,(H,20,21)
• InChIKey: OZPNGFHGONPBRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate
• IUPAC传统名: butyl 2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate
• 别名: butyl 2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38026434
• LogD (pH = 7.4): 1.1172792
• Log P: 1.169285
• 摩尔折射率: 98.6632 cm^3
• 极化性: 38.288498 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.06
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7