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

• ChemBase编号: 379740
• 分子式: C28H33N3O3
• 平均质量: 459.57992
• 单一同位素质量: 459.25219193
• SMILES: C(=O)(c1occc1)NCC1OC2(CCN(Cc3ccc(N(c4ccccc4)C)cc3)CC2)CC1
• Canonical SMILES: CN(c1ccccc1)c1ccc(cc1)CN1CCC2(CC1)CCC(O2)CNC(=O)c1ccco1
• InChI: InChI=1S/C28H33N3O3/c1-30(23-6-3-2-4-7-23)24-11-9-22(10-12-24)21-31-17-15-28(16-18-31)14-13-25(34-28)20-29-27(32)26-8-5-19-33-26/h2-12,19,25H,13-18,20-21H2,1H3,(H,29,32)
• InChIKey: MRHLIWDEJIBGFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-({4-[methyl(phenyl)amino]phenyl}methyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[8-({4-[methyl(phenyl)amino]phenyl}methyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}furan-2-carboxamide
• 别名: N-[(8-{4-[methyl(phenyl)amino]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): 0.90568656
• LogD (pH = 7.4): 2.6352751
• Log P: 3.8650477
• 摩尔折射率: 134.0149 cm^3
• 极化性: 51.373505 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.41
• LOG S: -6.94
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 7