1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase编号: 857185
• 分子式: C14H24N4O3
• 平均质量: 296.36536
• 单一同位素质量: 296.18484065
• SMILES: N1(C(=O)Cc2nonc2C)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1nonc1C)C
• InChI: InChI=1S/C14H24N4O3/c1-4-17(3)6-11-7-18(8-12(11)9-19)14(20)5-13-10(2)15-21-16-13/h11-12,19H,4-9H2,1-3H3/t11-,12-/m1/s1
• InChIKey: NHWTWPDFLQVCEX-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: {(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]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): -4.6112127
• LogD (pH = 7.4): -3.3100061
• Log P: -1.2314768
• 摩尔折射率: 80.1907 cm^3
• 极化性: 30.150124 Å^3
• 极化表面积: 82.7 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: -1.08
• LOG S: -1.75
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6