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

• ChemBase编号: 513808
• 分子式: C27H32N2O2S
• 平均质量: 448.62018
• 单一同位素质量: 448.21844927
• SMILES: C(=O)([C@@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC(C(N(C(=O)c2sccc2)C)Cc2ccccc2)CC1
• Canonical SMILES: O=C([C@H]1C[C@H]2C[C@@H]1C=C2)N1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1
• InChI: InChI=1S/C27H32N2O2S/c1-28(27(31)25-8-5-15-32-25)24(18-19-6-3-2-4-7-19)21-11-13-29(14-12-21)26(30)23-17-20-9-10-22(23)16-20/h2-10,15,20-24H,11-14,16-18H2,1H3/t20-,22+,23+,24?/m1/s1
• InChIKey: NCWXNDMIGAHGLX-JDMZLTFJSA-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-methylthiophene-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-methylthiophene-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-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.388644
• LogD (pH = 7.4): 4.3886466
• Log P: 4.3886466
• 摩尔折射率: 130.4106 cm^3
• 极化性: 49.66686 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.83
• LOG S: -5.3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6