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

• ChemBase编号: 843296
• 分子式: C28H33N3O2
• 平均质量: 443.58052
• 单一同位素质量: 443.25727731
• SMILES: C(=O)([C@@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC(C(N(C(=O)c2ncccc2)C)Cc2ccccc2)CC1
• Canonical SMILES: O=C([C@H]1C[C@H]2C[C@@H]1C=C2)N1CCC(CC1)C(N(C(=O)c1ccccn1)C)Cc1ccccc1
• InChI: InChI=1S/C28H33N3O2/c1-30(28(33)25-9-5-6-14-29-25)26(19-20-7-3-2-4-8-20)22-12-15-31(16-13-22)27(32)24-18-21-10-11-23(24)17-21/h2-11,14,21-24,26H,12-13,15-19H2,1H3/t21-,23+,24+,26?/m1/s1
• InChIKey: ORZSMWYVEBLEOO-XLVSTRQNSA-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-methylpyridine-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-phenylethyl)-N-methylpyridine-2-carboxamide
• 别名: N-(1-{1-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}-2-phenylethyl)-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.643925
• LogD (pH = 7.4): 3.6439426
• Log P: 3.6439428
• 摩尔折射率: 130.9918 cm^3
• 极化性: 50.11203 Å^3
• 极化表面积: 53.51 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: 1.96
• LOG S: -5.0
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6