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

• ChemBase编号: 603831
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C(=O)([C@@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C23H30N2O3/c1-28-20-4-2-3-19(15-20)24-22(26)8-6-16-9-11-25(12-10-16)23(27)21-14-17-5-7-18(21)13-17/h2-5,7,15-18,21H,6,8-14H2,1H3,(H,24,26)/t17-,18+,21+/m1/s1
• InChIKey: TVJKFOWKKKJSBW-LQWHRVPQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.785154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8172972
• LogD (pH = 7.4): 2.8172991
• Log P: 2.8172994
• 摩尔折射率: 111.5706 cm^3
• 极化性: 42.288094 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.34
• LOG S: -4.93
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5