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

• ChemBase编号: 839952
• 分子式: C14H22N4O4
• 平均质量: 310.34888
• 单一同位素质量: 310.1641052
• SMILES: N1(C(=O)c2nonc2C)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1nonc1C
• InChI: InChI=1S/C14H22N4O4/c1-10-13(16-22-15-10)14(20)18-7-11(12(8-18)9-19)6-17-2-4-21-5-3-17/h11-12,19H,2-9H2,1H3/t11-,12-/m1/s1
• InChIKey: RXIWCDOUXFTVLJ-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)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): -3.2625859
• LogD (pH = 7.4): -1.9227512
• Log P: -1.7869506
• 摩尔折射率: 80.4652 cm^3
• 极化性: 29.988169 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.37
• LOG S: -1.6
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 4