6-[(3-methylphenyl)methyl]-N-[4-(methylsulfanyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 347712
• 分子式: C23H28N2OS
• 平均质量: 380.54622
• 单一同位素质量: 380.19223453
• SMILES: C12(C(C1)C(=O)Nc1ccc(SC)cc1)CCN(Cc1cc(ccc1)C)CC2
• Canonical SMILES: CSc1ccc(cc1)NC(=O)C1CC21CCN(CC2)Cc1cccc(c1)C
• InChI: InChI=1S/C23H28N2OS/c1-17-4-3-5-18(14-17)16-25-12-10-23(11-13-25)15-21(23)22(26)24-19-6-8-20(27-2)9-7-19/h3-9,14,21H,10-13,15-16H2,1-2H3,(H,24,26)
• InChIKey: YSFWUWDLZRXXHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-methylphenyl)methyl]-N-[4-(methylsulfanyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(3-methylphenyl)methyl]-N-[4-(methylsulfanyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(3-methylbenzyl)-N-[4-(methylthio)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 4.37
• LOG S: -5.25
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1

JChem

• 摩尔折射率: 116.2815 cm^3
• 极化性: 44.436127 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.03938
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4859135
• LogD (pH = 7.4): 3.0791373
• Log P: 4.687034