(1-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-2-phenylethyl)[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methylamine

• ChemBase编号: 560883
• 分子式: C28H38N4O
• 平均质量: 446.62752
• 单一同位素质量: 446.30456186
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(C(=O)[C@@H]2[C@H]3C=C[C@@H](C2)C3)CC1)Cc1ccccc1)C
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2)Cc1ccccc1)Cc1cn(nc1C)C
• InChI: InChI=1S/C28H38N4O/c1-20-25(19-31(3)29-20)18-30(2)27(17-21-7-5-4-6-8-21)23-11-13-32(14-12-23)28(33)26-16-22-9-10-24(26)15-22/h4-10,19,22-24,26-27H,11-18H2,1-3H3/t22-,24+,26+,27?/m1/s1
• InChIKey: HRRBMCYSEQQLHG-SZBQNSSFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.32195532
• LogD (pH = 7.4): 1.6847339
• Log P: 3.6783996
• 摩尔折射率: 146.6865 cm^3
• 极化性: 51.802097 Å^3
• 极化表面积: 41.37 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: 2.76
• LOG S: -4.08
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7