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

• ChemBase编号: 461170
• 分子式: C19H23F3N2O4
• 平均质量: 400.3921296
• 单一同位素质量: 400.16099189
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(CC2)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)Cc1cccc(c1)C(F)(F)F)C(=O)OC
• InChI: InChI=1S/C19H23F3N2O4/c1-27-17(26)15-11-16(25)24(28-2)18(15)6-8-23(9-7-18)12-13-4-3-5-14(10-13)19(20,21)22/h3-5,10,15H,6-9,11-12H2,1-2H3
• InChIKey: KZSPVWZCYKYXMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.876966
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18791032
• LogD (pH = 7.4): 1.4768735
• Log P: 1.8726121
• 摩尔折射率: 95.2868 cm^3
• 极化性: 36.351635 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.6
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6