N-[4-(methylsulfanyl)phenyl]-6-[2-(4-phenylphenyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 328970
• 分子式: C29H30N2O2S
• 平均质量: 470.6257
• 单一同位素质量: 470.20279921
• SMILES: C12(C(C1)C(=O)Nc1ccc(SC)cc1)CCN(C(=O)Cc1ccc(c3ccccc3)cc1)CC2
• Canonical SMILES: CSc1ccc(cc1)NC(=O)C1CC21CCN(CC2)C(=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H30N2O2S/c1-34-25-13-11-24(12-14-25)30-28(33)26-20-29(26)15-17-31(18-16-29)27(32)19-21-7-9-23(10-8-21)22-5-3-2-4-6-22/h2-14,26H,15-20H2,1H3,(H,30,33)
• InChIKey: KHFAKSRIRRNUJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(methylsulfanyl)phenyl]-6-[2-(4-phenylphenyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[4-(methylsulfanyl)phenyl]-6-[2-(4-phenylphenyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(4-biphenylylacetyl)-N-[4-(methylthio)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.039376
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.157599
• LogD (pH = 7.4): 5.157599
• Log P: 5.157599
• 摩尔折射率: 140.757 cm^3
• 极化性: 55.163975 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.34
• LOG S: -7.7
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5