[(3R,4R)-1-cyclobutanecarbonyl-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 754269
• 分子式: C17H30N2O3
• 平均质量: 310.4317
• 单一同位素质量: 310.22564283
• SMILES: N1(C(=O)C2CCC2)C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)C1CCC1
• InChI: InChI=1S/C17H30N2O3/c1-12-6-18(7-13(2)22-12)8-15-9-19(10-16(15)11-20)17(21)14-4-3-5-14/h12-16,20H,3-11H2,1-2H3/t12-,13+,15-,16-/m1/s1
• InChIKey: XRDUWRBHMYBGJL-OCVGTWLNSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-cyclobutanecarbonyl-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-cyclobutanecarbonyl-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(cyclobutylcarbonyl)-4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-3-pyrrolidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9428155
• LogD (pH = 7.4): -0.21782422
• Log P: 0.31032416
• 摩尔折射率: 86.0424 cm^3
• 极化性: 33.91034 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -2.95
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4