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

• ChemBase编号: 490730
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: N1(C(=O)CCc2c(onc2C)C)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C20H34N4O3/c1-15-19(16(2)27-21-15)5-6-20(26)24-12-17(18(13-24)14-25)11-23-8-4-7-22(3)9-10-23/h17-18,25H,4-14H2,1-3H3/t17-,18-/m1/s1
• InChIKey: OMIGYQHOXHBCSF-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
• 别名: {(3R*,4R*)-1-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2860994
• LogD (pH = 7.4): -2.7457588
• Log P: -0.6472256
• 摩尔折射率: 107.5517 cm^3
• 极化性: 40.897453 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.12
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6