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

• ChemBase编号: 348364
• 分子式: C19H25ClN2O4
• 平均质量: 380.8658
• 单一同位素质量: 380.15028497
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)OCCOC)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: COCCOC(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H25ClN2O4/c1-25-10-11-26-18(24)21-8-6-19(7-9-21)12-17(23)22(14-19)13-15-2-4-16(20)5-3-15/h2-5H,6-14H2,1H3
• InChIKey: GCBZZMWXWHYMSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7578717
• LogD (pH = 7.4): 1.7578719
• Log P: 1.7578719
• 摩尔折射率: 98.9049 cm^3
• 极化性: 38.533443 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: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.73
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6