N-(3-phenylpropyl)-6-(thian-4-yl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 553337
• 分子式: C22H32N2OS
• 平均质量: 372.56728
• 单一同位素质量: 372.22353465
• SMILES: C12(C(C1)C(=O)NCCCc1ccccc1)CCN(CC2)C1CCSCC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C1CCSCC1)NCCCc1ccccc1
• InChI: InChI=1S/C22H32N2OS/c25-21(23-12-4-7-18-5-2-1-3-6-18)20-17-22(20)10-13-24(14-11-22)19-8-15-26-16-9-19/h1-3,5-6,19-20H,4,7-17H2,(H,23,25)
• InChIKey: VWJQJWGDCMDDGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-phenylpropyl)-6-(thian-4-yl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3-phenylpropyl)-6-(thian-4-yl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3-phenylpropyl)-6-(tetrahydro-2H-thiopyran-4-yl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 16.059547
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.31465164
• LogD (pH = 7.4): 0.80207694
• Log P: 3.113717
• 摩尔折射率: 110.7321 cm^3
• 极化性: 43.41857 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.19
• LOG S: -4.39
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6