N-(2-phenylethyl)-6-[2-(phenylsulfanyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 688434
• 分子式: C24H28N2O2S
• 平均质量: 408.55632
• 单一同位素质量: 408.18714915
• SMILES: C12(C(C1)C(=O)NCCc1ccccc1)CCN(C(=O)CSc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)NCCc1ccccc1)CSc1ccccc1
• InChI: InChI=1S/C24H28N2O2S/c27-22(18-29-20-9-5-2-6-10-20)26-15-12-24(13-16-26)17-21(24)23(28)25-14-11-19-7-3-1-4-8-19/h1-10,21H,11-18H2,(H,25,28)
• InChIKey: GYXMSVBPRHLFTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenylethyl)-6-[2-(phenylsulfanyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(2-phenylethyl)-6-[2-(phenylsulfanyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(2-phenylethyl)-6-[(phenylthio)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.674657
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0348403
• LogD (pH = 7.4): 3.0348406
• Log P: 3.0348406
• 摩尔折射率: 118.3546 cm^3
• 极化性: 46.030285 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.61
• LOG S: -5.3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7