(3S,4S)-1-{5-[(dimethylamino)methyl]-1,3,4-oxadiazole-2-carbonyl}-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 794764
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: c1(nnc(o1)CN(C)C)C(=O)N1C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: CN(Cc1nnc(o1)C(=O)N1C[C@@H]([C@H](C1)O)N1CCCCC1)C
• InChI: InChI=1S/C15H25N5O3/c1-18(2)10-13-16-17-14(23-13)15(22)20-8-11(12(21)9-20)19-6-4-3-5-7-19/h11-12,21H,3-10H2,1-2H3/t11-,12-/m0/s1
• InChIKey: XIRZXXLHQVJPGV-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{5-[(dimethylamino)methyl]-1,3,4-oxadiazole-2-carbonyl}-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{5-[(dimethylamino)methyl]-1,3,4-oxadiazole-2-carbonyl}-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-({5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl}carbonyl)-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.164964
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.1278048
• LogD (pH = 7.4): -1.7154164
• Log P: -1.228296
• 摩尔折射率: 87.0271 cm^3
• 极化性: 32.671177 Å^3
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.14
• LOG S: -1.9
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 4