N-[(3R,4S)-1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase编号: 428304
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(cc(no1)CN1C[C@@H]([C@@H](NC(=O)CO)C1)C(C)C)C1CC1
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C16H25N3O3/c1-10(2)13-7-19(8-14(13)17-16(21)9-20)6-12-5-15(22-18-12)11-3-4-11/h5,10-11,13-14,20H,3-4,6-9H2,1-2H3,(H,17,21)/t13-,14+/m1/s1
• InChIKey: QUAPZACVQJROJA-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC传统名: N-[(3R,4S)-1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-isopropylpyrrolidin-3-yl]-2-hydroxyacetamide
• 别名: N-{(3R*,4S*)-1-[(5-cyclopropyl-3-isoxazolyl)methyl]-4-isopropyl-3-pyrrolidinyl}-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 13.41095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1892954
• LogD (pH = 7.4): 0.19378959
• Log P: 0.34771845
• 摩尔折射率: 83.092 cm^3
• 极化性: 32.101254 Å^3
• 极化表面积: 78.6 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: 5
• 质子供体: 2
• Log P: 0.6
• LOG S: -1.95
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6