2-[(4-chlorophenyl)methyl]-8-[2-(2-methoxyethoxy)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 439008
• 分子式: C20H27ClN2O4
• 平均质量: 394.89238
• 单一同位素质量: 394.16593503
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)COCCOC)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: COCCOCC(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H27ClN2O4/c1-26-10-11-27-14-19(25)22-8-6-20(7-9-22)12-18(24)23(15-20)13-16-2-4-17(21)5-3-16/h2-5H,6-15H2,1H3
• InChIKey: CFPMWZUGJWMGDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-[2-(2-methoxyethoxy)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-[2-(2-methoxyethoxy)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-[(2-methoxyethoxy)acetyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 19.81963
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.96445906
• LogD (pH = 7.4): 0.96445924
• Log P: 0.96445924
• 摩尔折射率: 103.7347 cm^3
• 极化性: 40.365765 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.56
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7