6-(cyclohex-1-ene-1-carbonyl)-1-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octane

• ChemBase编号: 347846
• 分子式: C24H33N3O2S
• 平均质量: 427.60272
• 单一同位素质量: 427.22934831
• SMILES: C1(C2(C1)CCN(C(=O)C1=CCCCC1)CC2)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)C1=CCCCC1)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C24H33N3O2S/c28-22(19-5-2-1-3-6-19)26-10-8-24(9-11-26)17-21(24)23(29)27-14-12-25(13-15-27)18-20-7-4-16-30-20/h4-5,7,16,21H,1-3,6,8-15,17-18H2
• InChIKey: KFHQRMXTNWZVIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclohex-1-ene-1-carbonyl)-1-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octane
• IUPAC传统名: 6-(cyclohex-1-ene-1-carbonyl)-1-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octane
• 别名: 6-(1-cyclohexen-1-ylcarbonyl)-1-{[4-(2-thienylmethyl)-1-piperazinyl]carbonyl}-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2933779
• LogD (pH = 7.4): 2.5841591
• Log P: 2.7022882
• 摩尔折射率: 121.109 cm^3
• 极化性: 46.59984 Å^3
• 极化表面积: 43.86 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: 2.93
• LOG S: -3.51
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4