1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-one

• ChemBase编号: 354595
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c(noc1CCCC(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1)c1ccncc1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)N)c1ccccc1)CCCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C21H23N5O2/c22-18-14-26(13-17(18)15-5-2-1-3-6-15)20(27)8-4-7-19-24-21(25-28-19)16-9-11-23-12-10-16/h1-3,5-6,9-12,17-18H,4,7-8,13-14,22H2/t17-,18+/m1/s1
• InChIKey: GSJNQGLFDOLKOC-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-one
• 别名: (3R*,4S*)-4-phenyl-1-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanoyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2096466
• LogD (pH = 7.4): 0.23198591
• Log P: 1.8178697
• 摩尔折射率: 116.5067 cm^3
• 极化性: 41.15125 Å^3
• 极化表面积: 98.14 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: 2.07
• LOG S: -3.72
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6