2-{4-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 352945
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: c1(nc(no1)C)[C@H]1N(C(=O)C2CCN(CC(=O)N)CC2)CCC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1CCC[C@H]1c1onc(n1)C
• InChI: InChI=1S/C15H23N5O3/c1-10-17-14(23-18-10)12-3-2-6-20(12)15(22)11-4-7-19(8-5-11)9-13(16)21/h11-12H,2-9H2,1H3,(H2,16,21)/t12-/m0/s1
• InChIKey: ACCQRKBSMLZYTH-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{4-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(4-{[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.594789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.309448
• LogD (pH = 7.4): -0.8009299
• Log P: -0.5766827
• 摩尔折射率: 84.3588 cm^3
• 极化性: 31.879921 Å^3
• 极化表面积: 105.56 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: 6
• 质子供体: 1
• Log P: -1.43
• LOG S: -1.63
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 4