N-(3-phenylpropyl)-6-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 519898
• 分子式: C27H34N2O2
• 平均质量: 418.57106
• 单一同位素质量: 418.26202834
• SMILES: C12(C(C1)C(=O)NCCCc1ccccc1)CCN(Cc1c(OCC=C)cccc1)CC2
• Canonical SMILES: C=CCOc1ccccc1CN1CCC2(CC1)CC2C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C27H34N2O2/c1-2-19-31-25-13-7-6-12-23(25)21-29-17-14-27(15-18-29)20-24(27)26(30)28-16-8-11-22-9-4-3-5-10-22/h2-7,9-10,12-13,24H,1,8,11,14-21H2,(H,28,30)
• InChIKey: ZGTMVHKDEFKNIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-phenylpropyl)-6-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3-phenylpropyl)-6-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[2-(allyloxy)benzyl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.69513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8048841
• LogD (pH = 7.4): 3.5738916
• Log P: 4.5591087
• 摩尔折射率: 126.5175 cm^3
• 极化性: 49.28872 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.25
• LOG S: -5.1
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 10