N-({8-[(2E)-3-phenylprop-2-en-1-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide

• ChemBase编号: 437870
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(c1occc1)NCC1OC2(CCN(CC2)C/C=C/c2ccccc2)CC1
• Canonical SMILES: O=C(c1ccco1)NCC1CCC2(O1)CCN(CC2)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H28N2O3/c26-22(21-9-5-17-27-21)24-18-20-10-11-23(28-20)12-15-25(16-13-23)14-4-8-19-6-2-1-3-7-19/h1-9,17,20H,10-16,18H2,(H,24,26)/b8-4+
• InChIKey: VZQYTZGXTQMBAL-XBXARRHUSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2E)-3-phenylprop-2-en-1-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({8-[(2E)-3-phenylprop-2-en-1-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide
• 别名: N-({8-[(2E)-3-phenyl-2-propen-1-yl]-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): -0.17025746
• LogD (pH = 7.4): 1.5518749
• Log P: 2.8113616
• 摩尔折射率: 110.9506 cm^3
• 极化性: 42.31774 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -5.46
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6