[(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(3-methyl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 438248
• 分子式: C16H28N4O3
• 平均质量: 324.41852
• 单一同位素质量: 324.21614078
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCN(C)C)C)onc(c1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)c1onc(c1)C
• InChI: InChI=1S/C16H28N4O3/c1-12-7-15(23-17-12)16(22)20-9-13(14(10-20)11-21)8-19(4)6-5-18(2)3/h7,13-14,21H,5-6,8-11H2,1-4H3/t13-,14-/m1/s1
• InChIKey: HHWYQZHFCBZYBE-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(3-methyl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(3-methyl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-[(3-methyl-5-isoxazolyl)carbonyl]-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): -4.9172974
• LogD (pH = 7.4): -3.301486
• Log P: -1.2399547
• 摩尔折射率: 90.7307 cm^3
• 极化性: 34.14933 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: -2.25
• LOG S: -0.95
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 7