N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-3-hydroxy-1,2-oxazole-5-carboxamide

• ChemBase编号: 448325
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: c1(cc(no1)O)C(=O)N[C@@H]1[C@H](CN(C1)C1CCOCC1)C1CC1
• Canonical SMILES: O=C(c1onc(c1)O)N[C@H]1CN(C[C@@H]1C1CC1)C1CCOCC1
• InChI: InChI=1S/C16H23N3O4/c20-15-7-14(23-18-15)16(21)17-13-9-19(8-12(13)10-1-2-10)11-3-5-22-6-4-11/h7,10-13H,1-6,8-9H2,(H,17,21)(H,18,20)/t12-,13+/m1/s1
• InChIKey: OJMKJUXBFFZTFA-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-3-hydroxy-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-3-hydroxy-1,2-oxazole-5-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-3-hydroxy-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 5.4160676
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0947827
• LogD (pH = 7.4): -0.84843016
• Log P: -0.8497658
• 摩尔折射率: 84.472 cm^3
• 极化性: 31.981367 Å^3
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.0
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 4