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

• ChemBase编号: 466204
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: C(=O)(NCC1OC2(CCN(CC2)CCCc2ccccc2)CC1)C(C)C
• Canonical SMILES: O=C(C(C)C)NCC1CCC2(O1)CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C22H34N2O2/c1-18(2)21(25)23-17-20-10-11-22(26-20)12-15-24(16-13-22)14-6-9-19-7-4-3-5-8-19/h3-5,7-8,18,20H,6,9-17H2,1-2H3,(H,23,25)
• InChIKey: QIHZDRVQCBRZAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.903827
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.14463757
• LogD (pH = 7.4): 1.0601933
• Log P: 3.2637768
• 摩尔折射率: 106.128 cm^3
• 极化性: 41.69436 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.93
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6