N-(1-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-2-phenylethyl)-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 599040
• 分子式: C28H34N2O3
• 平均质量: 446.58116
• 单一同位素质量: 446.25694296
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)[C@@H]3[C@H]4C=C[C@@H](C3)C4)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: O=C([C@H]1C[C@H]2C[C@@H]1C=C2)N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1
• InChI: InChI=1S/C28H34N2O3/c1-19-24(12-15-33-19)27(31)29(2)26(18-20-6-4-3-5-7-20)22-10-13-30(14-11-22)28(32)25-17-21-8-9-23(25)16-21/h3-9,12,15,21-23,25-26H,10-11,13-14,16-18H2,1-2H3/t21-,23+,25+,26?/m1/s1
• InChIKey: LJKJAUHKZVTMCC-ZNKZVOTMSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-2-phenylethyl)-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-(1-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-2-phenylethyl)-N,2-dimethylfuran-3-carboxamide
• 别名: N-(1-{1-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}-2-phenylethyl)-N,2-dimethyl-3-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8155694
• LogD (pH = 7.4): 3.8155718
• Log P: 3.8155718
• 摩尔折射率: 131.1838 cm^3
• 极化性: 49.633938 Å^3
• 极化表面积: 53.76 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: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.17
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6