(1R,5S)-3-[2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carbonyl]-3,8-diazabicyclo[3.2.1]octane

• ChemBase编号: 324050
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: c1(nc(oc1)CN1CCN(CC1)C/C=C/c1ccccc1)C(=O)N1C[C@@H]2N[C@H](C1)CC2
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)C/C=C/c1ccccc1)N1C[C@@H]2CC[C@H](C1)N2
• InChI: InChI=1S/C24H31N5O2/c30-24(29-15-20-8-9-21(16-29)25-20)22-18-31-23(26-22)17-28-13-11-27(12-14-28)10-4-7-19-5-2-1-3-6-19/h1-7,18,20-21,25H,8-17H2/b7-4+/t20-,21+
• InChIKey: OUHDTECUPCQQBR-SJDASUONSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-[2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carbonyl]-3,8-diazabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-3-[2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carbonyl]-3,8-diazabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-3-{[2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazol-4-yl]carbonyl}-3,8-diazabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0706205
• LogD (pH = 7.4): -0.76318026
• Log P: 1.7844548
• 摩尔折射率: 121.755 cm^3
• 极化性: 46.747234 Å^3
• 极化表面积: 64.85 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: 6
• 质子供体: 1
• Log P: -0.26
• LOG S: -3.36
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 6