2-(naphthalen-1-yl)-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 355499
• 分子式: C27H29N3O3
• 平均质量: 443.53746
• 单一同位素质量: 443.2208918
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)Cc3c4c(ccc3)cccc4)CC2)CC1)c1ccncc1
• Canonical SMILES: O=C(Cc1cccc2c1cccc2)NCC1CCC2(O1)CCN(CC2)C(=O)c1ccncc1
• InChI: InChI=1S/C27H29N3O3/c31-25(18-22-6-3-5-20-4-1-2-7-24(20)22)29-19-23-8-11-27(33-23)12-16-30(17-13-27)26(32)21-9-14-28-15-10-21/h1-7,9-10,14-15,23H,8,11-13,16-19H2,(H,29,31)
• InChIKey: MMIHJFDGPVFPFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(naphthalen-1-yl)-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC传统名: 2-(naphthalen-1-yl)-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• 别名: N-[(8-isonicotinoyl-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]-2-(1-naphthyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.461334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2468946
• LogD (pH = 7.4): 2.2497282
• Log P: 2.2497644
• 摩尔折射率: 126.9149 cm^3
• 极化性: 50.062477 Å^3
• 极化表面积: 71.53 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: 4.27
• LOG S: -6.45
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5