6-(cyclohexylmethyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 352755
• 分子式: C24H36N2O
• 平均质量: 368.55544
• 单一同位素质量: 368.28276378
• SMILES: C12(C(C1)C(=O)NCCCc1ccccc1)CCN(CC1CCCCC1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)CC1CCCCC1)NCCCc1ccccc1
• InChI: InChI=1S/C24H36N2O/c27-23(25-15-7-12-20-8-3-1-4-9-20)22-18-24(22)13-16-26(17-14-24)19-21-10-5-2-6-11-21/h1,3-4,8-9,21-22H,2,5-7,10-19H2,(H,25,27)
• InChIKey: PMZPLDSUGXJOSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclohexylmethyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(cyclohexylmethyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(cyclohexylmethyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.978377
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9106121
• LogD (pH = 7.4): 1.7760706
• Log P: 4.37534
• 摩尔折射率: 112.024 cm^3
• 极化性: 44.054882 Å^3
• 极化表面积: 32.34 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: 4.25
• LOG S: -4.92
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7