N-[(1R,3R)-3-aminocyclopentyl]-4-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]butanamide

• ChemBase编号: 703339
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1c(noc1CCCC(=O)N[C@H]1C[C@H](N)CC1)c1cnccc1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)CCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C16H21N5O2/c17-12-6-7-13(9-12)19-14(22)4-1-5-15-20-16(21-23-15)11-3-2-8-18-10-11/h2-3,8,10,12-13H,1,4-7,9,17H2,(H,19,22)/t12-,13-/m1/s1
• InChIKey: QCRONUPQZNBOSG-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-4-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]butanamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-4-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]butanamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.126258
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6441357
• LogD (pH = 7.4): -1.9588706
• Log P: 0.55292225
• 摩尔折射率: 96.2788 cm^3
• 极化性: 33.412914 Å^3
• 极化表面积: 106.93 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: 2
• Log P: 0.27
• LOG S: -3.04
• 极化表面积: 106.93 Å^2
• 可自由旋转的化学键: 6