4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]-N-[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclopentyl]butanamide

• ChemBase编号: 772324
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: n1c(noc1CCCC(=O)N[C@H]1C[C@@H](C(=O)N2CCCC2)CC1)c1ccncc1
• Canonical SMILES: O=C(N[C@@H]1CC[C@@H](C1)C(=O)N1CCCC1)CCCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C21H27N5O3/c27-18(23-17-7-6-16(14-17)21(28)26-12-1-2-13-26)4-3-5-19-24-20(25-29-19)15-8-10-22-11-9-15/h8-11,16-17H,1-7,12-14H2,(H,23,27)/t16-,17+/m0/s1
• InChIKey: YUIGZAQGRRYDQC-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]-N-[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclopentyl]butanamide
• IUPAC传统名: 4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]-N-[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclopentyl]butanamide
• 别名: 4-[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]-N-[(1R*,3S*)-3-(1-pyrrolidinylcarbonyl)cyclopentyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.167559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3750901
• LogD (pH = 7.4): 1.37564
• Log P: 1.3756471
• 摩尔折射率: 118.3919 cm^3
• 极化性: 41.589478 Å^3
• 极化表面积: 101.22 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: 0.91
• LOG S: -2.88
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 7