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

• ChemBase编号: 659207
• 分子式: C16H27N3O4
• 平均质量: 325.40328
• 单一同位素质量: 325.20015636
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCOC)C)onc(c1)CC
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1onc(c1)CC)C
• InChI: InChI=1S/C16H27N3O4/c1-4-14-7-15(23-17-14)16(21)19-9-12(13(10-19)11-20)8-18(2)5-6-22-3/h7,12-13,20H,4-6,8-11H2,1-3H3/t12-,13-/m1/s1
• InChIKey: KQMLGVKACRZAFJ-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[(3-ethylisoxazol-5-yl)carbonyl]-4-{[(2-methoxyethyl)(methyl)amino]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): -3.7732656
• LogD (pH = 7.4): -2.1517417
• Log P: -0.6050389
• 摩尔折射率: 88.382 cm^3
• 极化性: 33.345036 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.78
• LOG S: -0.51
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 8