[(3R,4R)-1-(dimethyl-1,2-oxazole-4-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 769140
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCOCC2)c(onc1C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C16H25N3O4/c1-11-15(12(2)23-17-11)16(21)19-8-13(14(9-19)10-20)7-18-3-5-22-6-4-18/h13-14,20H,3-10H2,1-2H3/t13-,14-/m1/s1
• InChIKey: CJOZUORKUOBVQW-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(dimethyl-1,2-oxazole-4-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(dimethyl-1,2-oxazole-4-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7443893
• LogD (pH = 7.4): -1.3545421
• Log P: -1.1975394
• 摩尔折射率: 87.0583 cm^3
• 极化性: 32.554718 Å^3
• 极化表面积: 79.04 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: 6
• 质子供体: 1
• Log P: -2.22
• LOG S: -0.97
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 4