7-[(3-methylphenyl)methyl]-2-(5-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 356847
• 分子式: C22H28N2OS
• 平均质量: 368.53552
• 单一同位素质量: 368.19223453
• SMILES: N1(C(=O)c2sc(cc2)C)CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C22H28N2OS/c1-17-5-3-6-19(13-17)14-23-11-4-9-22(15-23)10-12-24(16-22)21(25)20-8-7-18(2)26-20/h3,5-8,13H,4,9-12,14-16H2,1-2H3
• InChIKey: CGFZAYISJHNSJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methylphenyl)methyl]-2-(5-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(3-methylphenyl)methyl]-2-(5-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(3-methylbenzyl)-2-[(5-methyl-2-thienyl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.430614
• LogD (pH = 7.4): 3.0382252
• Log P: 4.6156573
• 摩尔折射率: 109.3114 cm^3
• 极化性: 41.58935 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.3
• LOG S: -4.72
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3