[(3R,4R)-1-(dimethyl-1,2-oxazole-4-carbonyl)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 651640
• 分子式: C17H30N4O3
• 平均质量: 338.4451
• 单一同位素质量: 338.23179084
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCN(C)C)C)c(onc1C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C17H30N4O3/c1-12-16(13(2)24-18-12)17(23)21-9-14(15(10-21)11-22)8-20(5)7-6-19(3)4/h14-15,22H,6-11H2,1-5H3/t14-,15-/m1/s1
• InChIKey: HHKHMQJHVOXSDU-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(dimethyl-1,2-oxazole-4-carbonyl)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(dimethyl-1,2-oxazole-4-carbonyl)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.6377454
• LogD (pH = 7.4): -3.0219262
• Log P: -0.96039444
• 摩尔折射率: 96.0029 cm^3
• 极化性: 35.905453 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.59
• LOG S: -1.62
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 7