N-[(8-{[4-(propan-2-yl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]benzamide

• ChemBase编号: 381101
• 分子式: C26H34N2O2
• 平均质量: 406.56036
• 单一同位素质量: 406.26202834
• SMILES: C(=O)(NCC1OC2(CCN(Cc3ccc(cc3)C(C)C)CC2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NCC1CCC2(O1)CCN(CC2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C26H34N2O2/c1-20(2)22-10-8-21(9-11-22)19-28-16-14-26(15-17-28)13-12-24(30-26)18-27-25(29)23-6-4-3-5-7-23/h3-11,20,24H,12-19H2,1-2H3,(H,27,29)
• InChIKey: AVGCGUBTKROARD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{[4-(propan-2-yl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]benzamide
• IUPAC传统名: N-({8-[(4-isopropylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide
• 别名: N-{[8-(4-isopropylbenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.973201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4242628
• LogD (pH = 7.4): 3.1529427
• Log P: 4.3862085
• 摩尔折射率: 122.4319 cm^3
• 极化性: 47.393867 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.73
• LOG S: -6.67
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5