2-ethyl-8-(2-methyl-4-phenylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 732754
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CC)CC2)c(c2ccccc2)ccnc1C
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-3-25-16-23(15-20(25)27)10-13-26(14-11-23)22(28)21-17(2)24-12-9-19(21)18-7-5-4-6-8-18/h4-9,12H,3,10-11,13-16H2,1-2H3
• InChIKey: QVCFLZZNEAJRNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-(2-methyl-4-phenylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-(2-methyl-4-phenylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-[(2-methyl-4-phenyl-3-pyridinyl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.523125
• LogD (pH = 7.4): 1.6274229
• Log P: 1.6289439
• 摩尔折射率: 109.8103 cm^3
• 极化性: 43.15311 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.49
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3