N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}oxolane-2-carboxamide

• ChemBase编号: 398880
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: C(=O)(NCC1OC2(CCN(CC2)CCCc2ccccc2)CC1)C1OCCC1
• Canonical SMILES: O=C(C1CCCO1)NCC1CCC2(O1)CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C23H34N2O3/c26-22(21-9-5-17-27-21)24-18-20-10-11-23(28-20)12-15-25(16-13-23)14-4-8-19-6-2-1-3-7-19/h1-3,6-7,20-21H,4-5,8-18H2,(H,24,26)
• InChIKey: PEJRHUJEIUVODX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}oxolane-2-carboxamide
• IUPAC传统名: N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}oxolane-2-carboxamide
• 别名: N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 14.3955965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.94452727
• LogD (pH = 7.4): 0.2603039
• Log P: 2.4638867
• 摩尔折射率: 110.6663 cm^3
• 极化性: 43.4913 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.29
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7