N-({8-[(3-hydroxy-4-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide

• ChemBase编号: 394232
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: C(=O)(NCC1OC2(CCN(Cc3cc(c(cc3)OC)O)CC2)CC1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1O)CN1CCC2(CC1)CCC(O2)CNC(=O)c1ccccc1
• InChI: InChI=1S/C24H30N2O4/c1-29-22-8-7-18(15-21(22)27)17-26-13-11-24(12-14-26)10-9-20(30-24)16-25-23(28)19-5-3-2-4-6-19/h2-8,15,20,27H,9-14,16-17H2,1H3,(H,25,28)
• InChIKey: PPRXQYBOTFAXTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(3-hydroxy-4-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide
• IUPAC传统名: N-({8-[(3-hydroxy-4-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide
• 别名: N-{[8-(3-hydroxy-4-methoxybenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.864656
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.07339776
• LogD (pH = 7.4): 1.8451655
• Log P: 2.561317
• 摩尔折射率: 116.6852 cm^3
• 极化性: 45.05144 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.93
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5