methyl 8-[(3-chlorophenyl)methyl]-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 514457
• 分子式: C19H25ClN2O4
• 平均质量: 380.8658
• 单一同位素质量: 380.15028497
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(CC2)Cc1cc(Cl)ccc1
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)Cc1cccc(c1)Cl)C(=O)OC
• InChI: InChI=1S/C19H25ClN2O4/c1-3-26-22-17(23)12-16(18(24)25-2)19(22)7-9-21(10-8-19)13-14-5-4-6-15(20)11-14/h4-6,11,16H,3,7-10,12-13H2,1-2H3
• InChIKey: JUFVRXHAMJCRSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.869179
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.26039183
• LogD (pH = 7.4): 1.4548438
• Log P: 1.9556164
• 摩尔折射率: 98.8665 cm^3
• 极化性: 38.910625 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: 2.3
• LOG S: -3.94
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6