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

• ChemBase编号: 433103
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCC2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCC1
• InChI: InChI=1S/C17H27N3O3/c1-2-5-15-8-16(18-23-15)17(22)20-10-13(14(11-20)12-21)9-19-6-3-4-7-19/h8,13-14,21H,2-7,9-12H2,1H3/t13-,14-/m1/s1
• InChIKey: QPQDBWRPFZUDOD-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6809661
• LogD (pH = 7.4): -1.2601459
• Log P: 0.6483297
• 摩尔折射率: 89.6863 cm^3
• 极化性: 33.737717 Å^3
• 极化表面积: 69.81 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: 1
• Log P: -0.52
• LOG S: -2.41
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6