8-[(5-acetylthiophen-3-yl)methyl]-2-benzyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 417492
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cc(sc1)C(=O)C)CC2)Cc1ccccc1
• Canonical SMILES: O=C1CC2(CN1Cc1ccccc1)CCN(CC2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C22H26N2O2S/c1-17(25)20-11-19(15-27-20)13-23-9-7-22(8-10-23)12-21(26)24(16-22)14-18-5-3-2-4-6-18/h2-6,11,15H,7-10,12-14,16H2,1H3
• InChIKey: JOIBHIXVHFMWQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-acetylthiophen-3-yl)methyl]-2-benzyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(5-acetylthiophen-3-yl)methyl]-2-benzyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(5-acetyl-3-thienyl)methyl]-2-benzyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6692653
• LogD (pH = 7.4): 2.2561004
• Log P: 2.5496192
• 摩尔折射率: 109.0671 cm^3
• 极化性: 42.01096 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -4.05
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5