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

• ChemBase编号: 569322
• 分子式: C17H27N3O5
• 平均质量: 353.41338
• 单一同位素质量: 353.19507098
• SMILES: c1(c(c(on1)C)COC)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C17H27N3O5/c1-12-15(11-23-2)16(18-25-12)17(22)20-8-13(14(9-20)10-21)7-19-3-5-24-6-4-19/h13-14,21H,3-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: UVYYXOGNAXPCOF-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-{[4-(methoxymethyl)-5-methyl-3-isoxazolyl]carbonyl}-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5833633
• LogD (pH = 7.4): -1.2148174
• Log P: -1.0672826
• 摩尔折射率: 93.6619 cm^3
• 极化性: 35.19393 Å^3
• 极化表面积: 88.27 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: 7
• 质子供体: 1
• Log P: -2.94
• LOG S: -0.58
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 6