2-{2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-N-ethyl-N-methylacetamide

• ChemBase编号: 679247
• 分子式: C20H28ClN3O2
• 平均质量: 377.90822
• 单一同位素质量: 377.18700483
• SMILES: N1(C(=O)CC2(C1)CCN(CC(=O)N(CC)C)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: CCN(C(=O)CN1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H28ClN3O2/c1-3-22(2)19(26)14-23-10-8-20(9-11-23)12-18(25)24(15-20)13-16-4-6-17(21)7-5-16/h4-7H,3,8-15H2,1-2H3
• InChIKey: JSAXGLSGEQWNTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-N-ethyl-N-methylacetamide
• IUPAC传统名: 2-{2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-N-ethyl-N-methylacetamide
• 别名: 2-[2-(4-chlorobenzyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]-N-ethyl-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8198211
• LogD (pH = 7.4): 0.9053062
• Log P: 1.4338627
• 摩尔折射率: 104.4154 cm^3
• 极化性: 40.463036 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.88
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5