6-(cyclohex-3-en-1-ylmethyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 547967
• 分子式: C24H34N2O
• 平均质量: 366.53956
• 单一同位素质量: 366.26711372
• SMILES: C12(C(C1)C(=O)NCCCc1ccccc1)CCN(CC1CC=CCC1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)CC1CCC=CC1)NCCCc1ccccc1
• InChI: InChI=1S/C24H34N2O/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/h1-5,8-9,21-22H,6-7,10-19H2,(H,25,27)
• InChIKey: ZSEZVSLQLGSHKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.009027
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.54572004
• LogD (pH = 7.4): 1.3809949
• Log P: 4.0134187
• 摩尔折射率: 113.1406 cm^3
• 极化性: 43.81881 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: 3.76
• LOG S: -4.75
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7