2-[(4-chlorophenyl)methyl]-3-oxo-N-phenyl-2,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 455907
• 分子式: C22H24ClN3O2
• 平均质量: 397.89786
• 单一同位素质量: 397.1557047
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)Nc1ccccc1)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C22H24ClN3O2/c23-18-8-6-17(7-9-18)15-26-16-22(14-20(26)27)10-12-25(13-11-22)21(28)24-19-4-2-1-3-5-19/h1-9H,10-16H2,(H,24,28)
• InChIKey: BZWUGKYDCNBEQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.424613
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.093255
• LogD (pH = 7.4): 3.0932548
• Log P: 3.0932553
• 摩尔折射率: 111.3696 cm^3
• 极化性: 42.285492 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.76
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3