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

• ChemBase编号: 591216
• 分子式: C28H34N2O4
• 平均质量: 462.58056
• 单一同位素质量: 462.25185758
• SMILES: C(=O)([C@@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC(C(N(C(=O)c2occc2)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C28H34N2O4/c1-29(28(32)26-7-4-14-34-26)25(18-19-5-3-6-23(16-19)33-2)21-10-12-30(13-11-21)27(31)24-17-20-8-9-22(24)15-20/h3-9,14,16,20-22,24-25H,10-13,15,17-18H2,1-2H3/t20-,22+,24+,25?/m1/s1
• InChIKey: ZTJKANISZUQYJG-VHJAIPCHSA-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-(3-methoxyphenyl)ethyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: N-(1-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylfuran-2-carboxamide
• 别名: N-[1-{1-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}-2-(3-methoxyphenyl)ethyl]-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.378338
• LogD (pH = 7.4): 3.3783405
• Log P: 3.3783405
• 摩尔折射率: 132.3748 cm^3
• 极化性: 50.391796 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -4.33
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6