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

• ChemBase编号: 482546
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: C(=O)(c1occc1)NCC1OC2(CCN(Cc3cc4c(cc3)cccc4)CC2)CC1
• Canonical SMILES: O=C(c1ccco1)NCC1CCC2(O1)CCN(CC2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H28N2O3/c28-24(23-6-3-15-29-23)26-17-22-9-10-25(30-22)11-13-27(14-12-25)18-19-7-8-20-4-1-2-5-21(20)16-19/h1-8,15-16,22H,9-14,17-18H2,(H,26,28)
• InChIKey: OROFLRWDOXNHHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(naphthalen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[8-(naphthalen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}furan-2-carboxamide
• 别名: N-{[8-(2-naphthylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.994484
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29433993
• LogD (pH = 7.4): 2.040916
• Log P: 3.1909225
• 摩尔折射率: 117.0822 cm^3
• 极化性: 46.313534 Å^3
• 极化表面积: 54.71 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: 3.65
• LOG S: -5.72
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5