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

• ChemBase编号: 575532
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2C[C@@H](O[C@@H](C2)C)C)cc(no1)C1CC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)c1onc(c1)C1CC1
• InChI: InChI=1S/C19H29N3O4/c1-12-6-21(7-13(2)25-12)8-15-9-22(10-16(15)11-23)19(24)18-5-17(20-26-18)14-3-4-14/h5,12-16,23H,3-4,6-11H2,1-2H3/t12-,13+,15-,16-/m1/s1
• InChIKey: ZOBCBWRTDJRYRW-OCVGTWLNSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[(3-cyclopropylisoxazol-5-yl)carbonyl]-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}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): -1.9699055
• LogD (pH = 7.4): -0.28883934
• Log P: 0.13584663
• 摩尔折射率: 98.0229 cm^3
• 极化性: 37.40817 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: -1.3
• LOG S: -2.05
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5