N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 730855
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(noc1CCC(=O)N[C@@H]1[C@H](CN(C(=O)C)C1)C1CC1)c1ccncc1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C)CCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C19H23N5O3/c1-12(25)24-10-15(13-2-3-13)16(11-24)21-17(26)4-5-18-22-19(23-27-18)14-6-8-20-9-7-14/h6-9,13,15-16H,2-5,10-11H2,1H3,(H,21,26)/t15-,16+/m1/s1
• InChIKey: KQZFVQYQCKPDDK-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.013879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37500906
• LogD (pH = 7.4): 0.3755584
• Log P: 0.3755654
• 摩尔折射率: 108.6019 cm^3
• 极化性: 37.91981 Å^3
• 极化表面积: 101.22 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: 1
• Log P: 0.53
• LOG S: -2.35
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 6