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

• ChemBase编号: 758740
• 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)c(nc(o1)C)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1oc(nc1C)C)C
• InChI: InChI=1S/C16H27N3O4/c1-11-15(23-12(2)17-11)16(21)19-8-13(14(9-19)10-20)7-18(3)5-6-22-4/h13-14,20H,5-10H2,1-4H3/t13-,14-/m1/s1
• InChIKey: YKLDRGJMINAMOI-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(dimethyl-1,3-oxazole-5-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(dimethyl-1,3-oxazole-5-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-4-{[(2-methoxyethyl)(methyl)amino]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): -4.773391
• LogD (pH = 7.4): -3.151867
• Log P: -1.6051639
• 摩尔折射率: 87.4632 cm^3
• 极化性: 33.271072 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -3.39
• LOG S: 0.01
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 7