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

• ChemBase编号: 316079
• 分子式: C27H32N2O2S
• 平均质量: 448.62018
• 单一同位素质量: 448.21844927
• SMILES: C(=O)(c1cscc1)N(C(C1CCN(C(=O)[C@@H]2[C@H]3C=C[C@@H](C2)C3)CC1)Cc1ccccc1)C
• Canonical SMILES: O=C([C@H]1C[C@H]2C[C@@H]1C=C2)N1CCC(CC1)C(N(C(=O)c1cscc1)C)Cc1ccccc1
• InChI: InChI=1S/C27H32N2O2S/c1-28(26(30)23-11-14-32-18-23)25(17-19-5-3-2-4-6-19)21-9-12-29(13-10-21)27(31)24-16-20-7-8-22(24)15-20/h2-8,11,14,18,20-22,24-25H,9-10,12-13,15-17H2,1H3/t20-,22+,24+,25?/m1/s1
• InChIKey: ACFNMKYIKZEGPX-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-phenylethyl)-N-methylthiophene-3-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-3-carboxamide
• 别名: N-(1-{1-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}-2-phenylethyl)-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2562046
• LogD (pH = 7.4): 4.256207
• Log P: 4.256207
• 摩尔折射率: 130.6265 cm^3
• 极化性: 49.661263 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: -4.53
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6