2,6-dimethoxy-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 317406
• 分子式: C26H35N3O4
• 平均质量: 453.5738
• 单一同位素质量: 453.26275662
• SMILES: c1(c(nc(cc1)OC)OC)C(=O)NCC1OC2(CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: COc1nc(OC)ccc1C(=O)NCC1CCC2(O1)CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C26H35N3O4/c1-31-23-11-10-22(25(28-23)32-2)24(30)27-19-21-12-13-26(33-21)14-17-29(18-15-26)16-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,21H,6,9,12-19H2,1-2H3,(H,27,30)
• InChIKey: DIMFAXRUGPJEFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 2,6-dimethoxy-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}pyridine-3-carboxamide
• 别名: 2,6-dimethoxy-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.298082
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.12191255
• LogD (pH = 7.4): 1.3267491
• Log P: 3.5303292
• 摩尔折射率: 128.9936 cm^3
• 极化性: 49.69001 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.15
• LOG S: -6.38
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 7