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

• ChemBase编号: 328459
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCOCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1)C
• InChI: InChI=1S/C17H27N3O4/c1-3-15-18-12(2)16(24-15)17(22)20-9-13(14(10-20)11-21)8-19-4-6-23-7-5-19/h13-14,21H,3-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: XOOBOOAMZXHGQM-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-4-(4-morpholinylmethyl)-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): -2.627119
• LogD (pH = 7.4): -1.2344615
• Log P: -1.076153
• 摩尔折射率: 90.1211 cm^3
• 极化性: 34.38691 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.42
• LOG S: -0.9
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5