8-[(3-methylthiophen-2-yl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 610778
• 分子式: C23H30N2OS
• 平均质量: 382.5621
• 单一同位素质量: 382.20788459
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1c(ccs1)C)CC2)CCCc1ccccc1
• Canonical SMILES: O=C1CC2(CN1CCCc1ccccc1)CCN(CC2)Cc1sccc1C
• InChI: InChI=1S/C23H30N2OS/c1-19-9-15-27-21(19)17-24-13-10-23(11-14-24)16-22(26)25(18-23)12-5-8-20-6-3-2-4-7-20/h2-4,6-7,9,15H,5,8,10-14,16-18H2,1H3
• InChIKey: QGZBERDYRMOFRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-methylthiophen-2-yl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(3-methylthiophen-2-yl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3-methyl-2-thienyl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9227477
• LogD (pH = 7.4): 2.3684745
• Log P: 4.238623
• 摩尔折射率: 113.0615 cm^3
• 极化性: 43.71129 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.49
• LOG S: -5.82
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6