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

• ChemBase编号: 470750
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)C)c(C2CC2)ocn1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C18H28N4O3/c1-20-4-6-21(7-5-20)8-14-9-22(10-15(14)11-23)18(24)16-17(13-2-3-13)25-12-19-16/h12-15,23H,2-11H2,1H3/t14-,15-/m1/s1
• InChIKey: NPDDKKBLCZJMDH-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-4-[(4-methyl-1-piperazinyl)methyl]-3-pyrrolidinyl}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): -3.7134895
• LogD (pH = 7.4): -1.9538069
• Log P: -0.87632394
• 摩尔折射率: 95.5312 cm^3
• 极化性: 36.379337 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.32
• LOG S: -1.07
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 5