1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-2-phenoxyethan-1-one

• ChemBase编号: 353435
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(C(=O)COc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC(CN2C)c1ccccc1)COc1ccccc1
• InChI: InChI=1S/C23H28N2O2/c1-24-17-20(19-8-4-2-5-9-19)16-23(24)12-14-25(15-13-23)22(26)18-27-21-10-6-3-7-11-21/h2-11,20H,12-18H2,1H3
• InChIKey: FNWFTGWERFPJCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-2-phenoxyethan-1-one
• IUPAC传统名: 1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-2-phenoxyethanone
• 别名: 1-methyl-8-(phenoxyacetyl)-3-phenyl-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 16.585457
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.64265895
• LogD (pH = 7.4): 0.45655668
• Log P: 2.7891164
• 摩尔折射率: 107.6697 cm^3
• 极化性: 42.07017 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.47
• LOG S: -4.82
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4