2-(3-phenylprop-2-ynoyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 768134
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: C12(C(=O)N(Cc3cnccc3)CCC2)CN(C(=O)C#Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)Cc1cccnc1)C#Cc1ccccc1
• InChI: InChI=1S/C23H23N3O2/c27-21(10-9-19-6-2-1-3-7-19)26-15-12-23(18-26)11-5-14-25(22(23)28)17-20-8-4-13-24-16-20/h1-4,6-8,13,16H,5,11-12,14-15,17-18H2
• InChIKey: FHUKQSJZAZHPKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-phenylprop-2-ynoyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3-phenylprop-2-ynoyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(3-phenyl-2-propynoyl)-7-(3-pyridinylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1790485
• LogD (pH = 7.4): 2.2503133
• Log P: 2.251323
• 摩尔折射率: 105.1325 cm^3
• 极化性: 40.969933 Å^3
• 极化表面积: 53.51 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: 1.44
• LOG S: -4.41
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4