N-{[8-(3,4-dimethylbenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}pyridine-2-carboxamide

• ChemBase编号: 565944
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)c3ncccc3)CC2)CC1)c1cc(c(cc1)C)C
• Canonical SMILES: O=C(c1ccc(c(c1)C)C)N1CCC2(CC1)CCC(O2)CNC(=O)c1ccccn1
• InChI: InChI=1S/C24H29N3O3/c1-17-6-7-19(15-18(17)2)23(29)27-13-10-24(11-14-27)9-8-20(30-24)16-26-22(28)21-5-3-4-12-25-21/h3-7,12,15,20H,8-11,13-14,16H2,1-2H3,(H,26,28)
• InChIKey: PPANKGLIUKONRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(3,4-dimethylbenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}pyridine-2-carboxamide
• IUPAC传统名: N-{[8-(3,4-dimethylbenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}pyridine-2-carboxamide
• 别名: N-{[8-(3,4-dimethylbenzoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.548863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.692798
• LogD (pH = 7.4): 2.6928153
• Log P: 2.6928155
• 摩尔折射率: 116.1237 cm^3
• 极化性: 44.03687 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -6.86
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4