N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-(2-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-4-phenylphenoxy)acetamide

• ChemBase编号: 620885
• 分子式: C31H37N5O2
• 平均质量: 511.65778
• 单一同位素质量: 511.29472545
• SMILES: c1(n(cnn1)C)C1CCN(Cc2cc(ccc2OCC(=O)NC[C@@H]2[C@H]3C=C[C@H](C3)C2)c2ccccc2)CC1
• Canonical SMILES: O=C(COc1ccc(cc1CN1CCC(CC1)c1nncn1C)c1ccccc1)NC[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C31H37N5O2/c1-35-21-33-34-31(35)24-11-13-36(14-12-24)19-28-17-26(23-5-3-2-4-6-23)9-10-29(28)38-20-30(37)32-18-27-16-22-7-8-25(27)15-22/h2-10,17,21-22,24-25,27H,11-16,18-20H2,1H3,(H,32,37)/t22-,25+,27-/m1/s1
• InChIKey: HTPXAWXABONXAW-BUALBWRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-(2-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-4-phenylphenoxy)acetamide
• IUPAC传统名: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-(2-{[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-4-phenylphenoxy)acetamide
• 别名: N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-[(3-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]methyl}-4-biphenylyl)oxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.340714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.396571
• LogD (pH = 7.4): 2.1517634
• Log P: 3.25454
• 摩尔折射率: 152.8638 cm^3
• 极化性: 58.947502 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.45
• LOG S: -6.74
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9