N-({8-[(4-hydroxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide

• ChemBase编号: 504786
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C(=O)(c1occc1)NCC1OC2(CCN(Cc3ccc(cc3)O)CC2)CC1
• Canonical SMILES: Oc1ccc(cc1)CN1CCC2(CC1)CCC(O2)CNC(=O)c1ccco1
• InChI: InChI=1S/C21H26N2O4/c24-17-5-3-16(4-6-17)15-23-11-9-21(10-12-23)8-7-18(27-21)14-22-20(25)19-2-1-13-26-19/h1-6,13,18,24H,7-12,14-15H2,(H,22,25)
• InChIKey: OTSUHEFQXPCICQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(4-hydroxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({8-[(4-hydroxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide
• 别名: N-{[8-(4-hydroxybenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 9.544219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0297165
• LogD (pH = 7.4): 0.7053141
• Log P: 1.6394936
• 摩尔折射率: 102.6129 cm^3
• 极化性: 39.417206 Å^3
• 极化表面积: 74.94 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: 5
• 质子供体: 2
• Log P: 1.81
• LOG S: -4.25
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 5