[(3R,4R)-1-(5-phenyl-1,2-oxazole-4-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 446504
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCC2)c(onc1)c1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1cnoc1c1ccccc1
• InChI: InChI=1S/C21H27N3O3/c25-15-18-14-24(13-17(18)12-23-9-5-2-6-10-23)21(26)19-11-22-27-20(19)16-7-3-1-4-8-16/h1,3-4,7-8,11,17-18,25H,2,5-6,9-10,12-15H2/t17-,18-/m1/s1
• InChIKey: XRPBSFMWAVQZCB-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-phenyl-1,2-oxazole-4-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-phenyl-1,2-oxazole-4-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(5-phenylisoxazol-4-yl)carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• 极化性: 41.05193 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1829584
• LogD (pH = 7.4): -0.69585997
• Log P: 1.1076221
• 摩尔折射率: 105.3983 cm^3

Provided by Chembridge

• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.31