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

• ChemBase编号: 386808
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(NCC1OC2(CCN(Cc3c(O)cccc3)CC2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1O
• InChI: InChI=1S/C23H28N2O3/c26-21-9-5-4-8-19(21)17-25-14-12-23(13-15-25)11-10-20(28-23)16-24-22(27)18-6-2-1-3-7-18/h1-9,20,26H,10-17H2,(H,24,27)
• InChIKey: BZFQGHUKSAAPSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.307061
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.50183284
• LogD (pH = 7.4): 0.8545313
• Log P: 1.6876922
• 摩尔折射率: 110.222 cm^3
• 极化性: 42.532536 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.95
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5