1-({4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-1,3-oxazol-2-yl}methyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

• ChemBase编号: 677020
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(C(=O)N2[C@H](CC[C@H]2C)C)nc(oc1)CN1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: C[C@@H]1CC[C@@H](N1C(=O)c1coc(n1)CN1CCN(CC1)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C24H32N4O2/c1-19-10-11-20(2)28(19)24(29)22-18-30-23(25-22)17-27-15-13-26(14-16-27)12-6-9-21-7-4-3-5-8-21/h3-9,18-20H,10-17H2,1-2H3/b9-6+/t19-,20+
• InChIKey: ZXMPYKDLETUUCD-FMNOIEFDSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-1,3-oxazol-2-yl}methyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• IUPAC传统名: 1-({4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-1,3-oxazol-2-yl}methyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• 别名: 1-[(4-{[(2R*,5S*)-2,5-dimethylpyrrolidin-1-yl]carbonyl}-1,3-oxazol-2-yl)methyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3857107
• LogD (pH = 7.4): 2.8422556
• Log P: 3.033999
• 摩尔折射率: 120.4968 cm^3
• 极化性: 45.950027 Å^3
• 极化表面积: 52.82 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: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -3.31
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6