N-[(3R,4S)-1-(2-methoxyethyl)-4-propylpyrrolidin-3-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 829232
• 分子式: C14H24N4O3
• 平均质量: 296.36536
• 单一同位素质量: 296.18484065
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CCOC)CCC)nonc1C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1nonc1C)CCOC
• InChI: InChI=1S/C14H24N4O3/c1-4-5-11-8-18(6-7-20-3)9-12(11)15-14(19)13-10(2)16-21-17-13/h11-12H,4-9H2,1-3H3,(H,15,19)/t11-,12-/m0/s1
• InChIKey: XSMGOSFJNNRIGX-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-methoxyethyl)-4-propylpyrrolidin-3-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(2-methoxyethyl)-4-propylpyrrolidin-3-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• 别名: N-[(3R*,4S*)-1-(2-methoxyethyl)-4-propyl-3-pyrrolidinyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.8097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0611613
• LogD (pH = 7.4): -0.29330957
• Log P: 0.4419597
• 摩尔折射率: 79.8708 cm^3
• 极化性: 30.025297 Å^3
• 极化表面积: 80.49 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: 1.83
• LOG S: -2.92
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7