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

• ChemBase编号: 316084
• 分子式: C27H37N3O2
• 平均质量: 435.60158
• 单一同位素质量: 435.28857744
• SMILES: c1(C(=O)NCC2OC3(CCN(CC3)CCCc3ccccc3)CC2)c(N(C)C)cccc1
• Canonical SMILES: O=C(c1ccccc1N(C)C)NCC1CCC2(O1)CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C27H37N3O2/c1-29(2)25-13-7-6-12-24(25)26(31)28-21-23-14-15-27(32-23)16-19-30(20-17-27)18-8-11-22-9-4-3-5-10-22/h3-7,9-10,12-13,23H,8,11,14-21H2,1-2H3,(H,28,31)
• InChIKey: OGKUYEVFZAUMTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.300502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5737046
• LogD (pH = 7.4): 1.778885
• Log P: 3.982473
• 摩尔折射率: 132.0257 cm^3
• 极化性: 50.374474 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -6.93
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7