2-methylpropyl 9-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

• ChemBase编号: 400788
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1(n(c(nc1)C)C)CN1CCC2(CCN(C(=O)OCC(C)C)CC2)CC1
• Canonical SMILES: CC(COC(=O)N1CCC2(CC1)CCN(CC2)Cc1cnc(n1C)C)C
• InChI: InChI=1S/C20H34N4O2/c1-16(2)15-26-19(25)24-11-7-20(8-12-24)5-9-23(10-6-20)14-18-13-21-17(3)22(18)4/h13,16H,5-12,14-15H2,1-4H3
• InChIKey: DQSLWGBOUBAZIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpropyl 9-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
• IUPAC传统名: 2-methylpropyl 9-[(2,3-dimethylimidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
• 别名: isobutyl 9-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6828803
• LogD (pH = 7.4): 0.77540886
• Log P: 1.8339392
• 摩尔折射率: 104.1 cm^3
• 极化性: 40.259525 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -1.98
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5