4-(furan-2-yl)-N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide

• ChemBase编号: 362777
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: C(=O)(NCC1OC2(CCN(Cc3ccncc3)CC2)CC1)c1ccc(c2occc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccco1)NCC1CCC2(O1)CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C26H29N3O3/c30-25(22-5-3-21(4-6-22)24-2-1-17-31-24)28-18-23-7-10-26(32-23)11-15-29(16-12-26)19-20-8-13-27-14-9-20/h1-6,8-9,13-14,17,23H,7,10-12,15-16,18-19H2,(H,28,30)
• InChIKey: BXSCVVPHUJFXAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-2-yl)-N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• IUPAC传统名: 4-(furan-2-yl)-N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• 别名: 4-(2-furyl)-N-{[8-(4-pyridinylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.563362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33946276
• LogD (pH = 7.4): 1.4079412
• Log P: 2.6309988
• 摩尔折射率: 123.6113 cm^3
• 极化性: 48.852604 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -5.88
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6