7-(2-methoxyethyl)-2-[(5-phenylthiophen-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 483971
• 分子式: C22H28N2O2S
• 平均质量: 384.53492
• 单一同位素质量: 384.18714915
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(Cc2sc(cc2)c2ccccc2)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C22H28N2O2S/c1-26-15-14-24-12-5-10-22(21(24)25)11-13-23(17-22)16-19-8-9-20(27-19)18-6-3-2-4-7-18/h2-4,6-9H,5,10-17H2,1H3
• InChIKey: IXACQPBJKQUSIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-[(5-phenylthiophen-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-[(5-phenylthiophen-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-[(5-phenyl-2-thienyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.078662135
• LogD (pH = 7.4): 0.8715071
• Log P: 3.376389
• 摩尔折射率: 110.0673 cm^3
• 极化性: 44.006947 Å^3

Provided by Chembridge

• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.97