3-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 591254
• 分子式: C12H19N5O2
• 平均质量: 265.31156
• 单一同位素质量: 265.15387487
• SMILES: c1(nc(no1)CN1C[C@H](C2CC2)[C@H](C1)N)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)CN1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C12H19N5O2/c1-14-11(18)12-15-10(16-19-12)6-17-4-8(7-2-3-7)9(13)5-17/h7-9H,2-6,13H2,1H3,(H,14,18)/t8-,9+/m1/s1
• InChIKey: HYFQTGNNIAHSHL-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.615863
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6694055
• LogD (pH = 7.4): -2.6809094
• Log P: -0.5994836
• 摩尔折射率: 70.46 cm^3
• 极化性: 26.521088 Å^3
• 极化表面积: 97.28 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: 2
• Log P: -0.3
• LOG S: -2.19
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 4