N-[4-({2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)phenyl]acetamide

• ChemBase编号: 411805
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C1(=O)NC2(CC1c1ccccc1)CCN(Cc1ccc(NC(=O)C)cc1)CC2
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC2(CC1)NC(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-17(27)24-20-9-7-18(8-10-20)16-26-13-11-23(12-14-26)15-21(22(28)25-23)19-5-3-2-4-6-19/h2-10,21H,11-16H2,1H3,(H,24,27)(H,25,28)
• InChIKey: YPWGKKXOCMMXMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)phenyl]acetamide
• 别名: N-{4-[(2-oxo-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)methyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.995206
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.90171754
• LogD (pH = 7.4): 0.84121853
• Log P: 2.0099392
• 摩尔折射率: 111.7437 cm^3
• 极化性: 42.651775 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.91
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4