[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 701915
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CC)C)noc(c1)C(C)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C16H27N3O3/c1-5-18(4)7-12-8-19(9-13(12)10-20)16(21)14-6-15(11(2)3)22-17-14/h6,11-13,20H,5,7-10H2,1-4H3/t12-,13-/m1/s1
• InChIKey: GYRXFKHHDDQPQE-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(5-isopropyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-[(5-isopropylisoxazol-3-yl)carbonyl]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): -2.8599896
• LogD (pH = 7.4): -1.5587771
• Log P: 0.51974434
• 摩尔折射率: 86.7645 cm^3
• 极化性: 32.621563 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: -0.87
• LOG S: -2.02
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6