[(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 410931
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)C)noc(c1)CC(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1noc(c1)CC(C)C
• InChI: InChI=1S/C19H32N4O3/c1-14(2)8-17-9-18(20-26-17)19(25)23-11-15(16(12-23)13-24)10-22-6-4-21(3)5-7-22/h9,14-16,24H,4-8,10-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: PCKHVBXICMDWSL-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(5-isobutylisoxazol-3-yl)carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4550693
• LogD (pH = 7.4): -0.69451314
• Log P: 0.3766709
• 摩尔折射率: 102.744 cm^3
• 极化性: 38.937263 Å^3
• 极化表面积: 73.05 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: -1.55
• LOG S: -1.84
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6