2-(dimethyl-1,2-oxazol-4-yl)-1-[(3S,4S)-3-hydroxy-4-[methyl(pyridin-3-ylmethyl)amino]pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 826475
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)Cc2c(onc2C)C)C[C@@H]([C@H](C1)O)N(Cc1cnccc1)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N(Cc1cccnc1)C)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C18H24N4O3/c1-12-15(13(2)25-20-12)7-18(24)22-10-16(17(23)11-22)21(3)9-14-5-4-6-19-8-14/h4-6,8,16-17,23H,7,9-11H2,1-3H3/t16-,17-/m0/s1
• InChIKey: KJWNGLQMUDDBEA-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[(3S,4S)-3-hydroxy-4-[methyl(pyridin-3-ylmethyl)amino]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[(3S,4S)-3-hydroxy-4-[methyl(pyridin-3-ylmethyl)amino]pyrrolidin-1-yl]ethanone
• 别名: (3S*,4S*)-1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-[methyl(3-pyridinylmethyl)amino]-3-pyrrolidinol

理论计算性质

JChem

• LogD (pH = 7.4): -0.6109994
• Log P: -0.26976708
• 摩尔折射率: 94.3029 cm^3
• 极化性: 35.91279 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.165701
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2390976

Provided by Chembridge

• Log P: -0.69
• LOG S: -1.13
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1