2-(dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 663859
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(CC(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)C)c(onc1C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C18H30N4O3/c1-13-17(14(2)25-19-13)8-18(24)22-10-15(16(11-22)12-23)9-21-6-4-20(3)5-7-21/h15-16,23H,4-12H2,1-3H3/t15-,16-/m1/s1
• InChIKey: HEWGMKJMSLTVQS-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone
• 别名: {(3R*,4R*)-1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-[(4-methyl-1-piperazinyl)methyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0450344
• LogD (pH = 7.4): -2.296157
• Log P: -1.151754
• 摩尔折射率: 98.0853 cm^3
• 极化性: 37.223576 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.49
• LOG S: -1.79
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 5