[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 503506
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2C[C@@H](O[C@@H](C2)C)C)noc1c1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C20H28N4O3/c1-14-8-23(9-15(2)26-14)10-17-11-24(12-18(17)13-25)20-21-19(27-22-20)16-6-4-3-5-7-16/h3-7,14-15,17-18,25H,8-13H2,1-2H3/t14-,15+,17-,18-/m1/s1
• InChIKey: TYWJDLOIJJJZNS-CYGHRXIMSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417326
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.039893735
• LogD (pH = 7.4): 1.7161044
• Log P: 2.1317673
• 摩尔折射率: 115.9332 cm^3
• 极化性: 40.332817 Å^3
• 极化表面积: 74.86 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: 1.06
• LOG S: -1.81
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 5