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

• ChemBase编号: 555885
• 分子式: C21H26N2OS
• 平均质量: 354.50894
• 单一同位素质量: 354.17658446
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1c(ccs1)C)CC2)Cc1ccccc1
• Canonical SMILES: O=C1CC2(CN1Cc1ccccc1)CCN(CC2)Cc1sccc1C
• InChI: InChI=1S/C21H26N2OS/c1-17-7-12-25-19(17)15-22-10-8-21(9-11-22)13-20(24)23(16-21)14-18-5-3-2-4-6-18/h2-7,12H,8-11,13-16H2,1H3
• InChIKey: SUSLSXNDOCLCND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-benzyl-8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-benzyl-8-[(3-methyl-2-thienyl)methyl]-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): 0.18951805
• LogD (pH = 7.4): 1.6352447
• Log P: 3.505393
• 摩尔折射率: 103.7055 cm^3
• 极化性: 40.021786 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.78
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4