N-[(8-{[3-(benzyloxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]furan-2-carboxamide

• ChemBase编号: 498520
• 分子式: C28H32N2O4
• 平均质量: 460.56468
• 单一同位素质量: 460.23620751
• SMILES: C(=O)(c1occc1)NCC1OC2(CCN(Cc3cc(OCc4ccccc4)ccc3)CC2)CC1
• Canonical SMILES: O=C(c1ccco1)NCC1CCC2(O1)CCN(CC2)Cc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C28H32N2O4/c31-27(26-10-5-17-32-26)29-19-25-11-12-28(34-25)13-15-30(16-14-28)20-23-8-4-9-24(18-23)33-21-22-6-2-1-3-7-22/h1-10,17-18,25H,11-16,19-21H2,(H,29,31)
• InChIKey: RPBPKYOQCSUASV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{[3-(benzyloxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(8-{[3-(benzyloxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]furan-2-carboxamide
• 别名: N-({8-[3-(benzyloxy)benzyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.994484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8859005
• LogD (pH = 7.4): 2.6356664
• Log P: 3.7682476
• 摩尔折射率: 131.7078 cm^3
• 极化性: 50.907085 Å^3
• 极化表面积: 63.94 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: 5
• 质子供体: 1
• Log P: 4.17
• LOG S: -6.45
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 8