N-({8-[2-(naphthalen-2-yl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyridine-2-carboxamide

• ChemBase编号: 561844
• 分子式: C27H29N3O3
• 平均质量: 443.53746
• 单一同位素质量: 443.2208918
• SMILES: N1(C(=O)Cc2cc3c(cc2)cccc3)CCC2(OC(CNC(=O)c3ncccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(O2)CNC(=O)c1ccccn1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H29N3O3/c31-25(18-20-8-9-21-5-1-2-6-22(21)17-20)30-15-12-27(13-16-30)11-10-23(33-27)19-29-26(32)24-7-3-4-14-28-24/h1-9,14,17,23H,10-13,15-16,18-19H2,(H,29,32)
• InChIKey: CVYYZHACDHPRET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[2-(naphthalen-2-yl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyridine-2-carboxamide
• IUPAC传统名: N-({8-[2-(naphthalen-2-yl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyridine-2-carboxamide
• 别名: N-({8-[2-(2-naphthyl)acetyl]-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): 2.6355975
• LogD (pH = 7.4): 2.6356146
• Log P: 2.6356149
• 摩尔折射率: 126.5429 cm^3
• 极化性: 50.067734 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: 4.63
• LOG S: -6.87
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5