methyl 1-methoxy-2-oxo-8-[3-(trifluoromethyl)benzoyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 408543
• 分子式: C19H21F3N2O5
• 平均质量: 414.3756496
• 单一同位素质量: 414.14025644
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(C(=O)c1cc(C(F)(F)F)ccc1)CC2
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)C(=O)c1cccc(c1)C(F)(F)F)C(=O)OC
• InChI: InChI=1S/C19H21F3N2O5/c1-28-17(27)14-11-15(25)24(29-2)18(14)6-8-23(9-7-18)16(26)12-4-3-5-13(10-12)19(20,21)22/h3-5,10,14H,6-9,11H2,1-2H3
• InChIKey: WNUZNMQKGRVCOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methoxy-2-oxo-8-[3-(trifluoromethyl)benzoyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-methoxy-2-oxo-8-[3-(trifluoromethyl)benzoyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-methoxy-2-oxo-8-[3-(trifluoromethyl)benzoyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.876945
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2292076
• LogD (pH = 7.4): 1.2292079
• Log P: 1.2292079
• 摩尔折射率: 95.6159 cm^3
• 极化性: 35.973083 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 1.11
• LOG S: -3.17
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5