2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}acetamide

• ChemBase编号: 561609
• 分子式: C30H36FN3O2
• 平均质量: 489.6241432
• 单一同位素质量: 489.27915563
• SMILES: C12(C3C=CC2CC3CNC(=O)COc2c(cc(c3ccc(cc3)F)cc2)CN2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCN(CC1)Cc1cc(ccc1OCC(=O)NCC1CC2C3(C1C=C2)CC3)c1ccc(cc1)F
• InChI: InChI=1S/C30H36FN3O2/c1-33-12-14-34(15-13-33)19-24-16-22(21-2-6-26(31)7-3-21)4-9-28(24)36-20-29(35)32-18-23-17-25-5-8-27(23)30(25)10-11-30/h2-9,16,23,25,27H,10-15,17-20H2,1H3,(H,32,35)
• InChIKey: XQKOYBZOZXEOPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}acetamide
• IUPAC传统名: 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}acetamide
• 别名: 2-({4'-fluoro-3-[(4-methyl-1-piperazinyl)methyl]-4-biphenylyl}oxy)-N-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.234959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2335463
• LogD (pH = 7.4): 3.007429
• Log P: 3.8301804
• 摩尔折射率: 142.0472 cm^3
• 极化性: 55.85489 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.43
• LOG S: -4.88
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8