2-({[(3R,4R)-4-(hydroxymethyl)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 416246
• 分子式: C17H29N3O4
• 平均质量: 339.42986
• 单一同位素质量: 339.21580642
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCO)C)cc(no1)CC(C)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1onc(c1)CC(C)C)C
• InChI: InChI=1S/C17H29N3O4/c1-12(2)6-15-7-16(24-18-15)17(23)20-9-13(14(10-20)11-22)8-19(3)4-5-21/h7,12-14,21-22H,4-6,8-11H2,1-3H3/t13-,14-/m1/s1
• InChIKey: JHNVMHVYBJRYFR-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(3-isobutylisoxazol-5-yl)carbonyl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195633
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7161326
• LogD (pH = 7.4): -2.1214566
• Log P: -0.5165776
• 摩尔折射率: 92.7804 cm^3
• 极化性: 35.106407 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.46
• LOG S: -1.74
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 8