N-[(4-methoxyphenyl)methyl]-4-{1-oxa-7-azaspiro[3.5]nonan-7-yl}pyridine-2-carboxamide

• ChemBase编号: 322664
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(c2cc(C(=O)NCc3ccc(cc3)OC)ncc2)CCC2(OCC2)CC1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nccc(c1)N1CCC2(CC1)CCO2
• InChI: InChI=1S/C21H25N3O3/c1-26-18-4-2-16(3-5-18)15-23-20(25)19-14-17(6-10-22-19)24-11-7-21(8-12-24)9-13-27-21/h2-6,10,14H,7-9,11-13,15H2,1H3,(H,23,25)
• InChIKey: XKISFSAPUBORAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-4-{1-oxa-7-azaspiro[3.5]nonan-7-yl}pyridine-2-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-4-{1-oxa-7-azaspiro[3.5]nonan-7-yl}pyridine-2-carboxamide
• 别名: N-(4-methoxybenzyl)-4-(1-oxa-7-azaspiro[3.5]non-7-yl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.580111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6001114
• LogD (pH = 7.4): 1.6631037
• Log P: 1.6639754
• 摩尔折射率: 104.2701 cm^3
• 极化性: 39.484444 Å^3
• 极化表面积: 63.69 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: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.24
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5