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

• ChemBase编号: 611034
• 分子式: C19H31N3O4
• 平均质量: 365.46714
• 单一同位素质量: 365.23145649
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2C[C@H](O[C@H](C2)C)C)noc(c1)C(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C19H31N3O4/c1-12(2)18-5-17(20-26-18)19(24)22-9-15(16(10-22)11-23)8-21-6-13(3)25-14(4)7-21/h5,12-16,23H,6-11H2,1-4H3/t13-,14+,15-,16-/m1/s1
• InChIKey: NJBDJYREFBOVME-QKPAOTATSA-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-(propan-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(5-isopropyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(5-isopropylisoxazol-3-yl)carbonyl]pyrrolidin-3-yl}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): -1.3513359
• LogD (pH = 7.4): 0.33755928
• Log P: 0.777586
• 摩尔折射率: 99.928 cm^3
• 极化性: 38.12705 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: -0.81
• LOG S: -2.48
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5