N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide

• ChemBase编号: 523948
• 分子式: C31H35N5O2
• 平均质量: 509.6419
• 单一同位素质量: 509.27907539
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)NC[C@@H]1[C@H]2C=C[C@H](C2)C1)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(COc1ccc(cc1CN1CCN(CC1)c1ccccc1)c1ncccn1)NC[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C31H35N5O2/c37-30(34-20-26-18-23-7-8-24(26)17-23)22-38-29-10-9-25(31-32-11-4-12-33-31)19-27(29)21-35-13-15-36(16-14-35)28-5-2-1-3-6-28/h1-12,19,23-24,26H,13-18,20-22H2,(H,34,37)/t23-,24+,26-/m1/s1
• InChIKey: IWGUUFPIXKMTPA-RMTZWNOUSA-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-phenylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• IUPAC传统名: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• 别名: N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-[2-[(4-phenyl-1-piperazinyl)methyl]-4-(2-pyrimidinyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.015081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4230843
• LogD (pH = 7.4): 4.0412917
• Log P: 4.3663454
• 摩尔折射率: 162.047 cm^3
• 极化性: 58.166485 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 3.68
• LOG S: -5.97
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 9