(3S,4R)-1-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 658260
• 分子式: C22H21N3O4
• 平均质量: 391.41984
• 单一同位素质量: 391.15320617
• SMILES: N1(C(=O)c2c3c(nc(c2)C2CC2)onc3C)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C(=O)c1cc(nc2c1c(C)no2)C1CC1
• InChI: InChI=1S/C22H21N3O4/c1-12-19-15(9-18(14-7-8-14)23-20(19)29-24-12)21(26)25-10-16(17(11-25)22(27)28)13-5-3-2-4-6-13/h2-6,9,14,16-17H,7-8,10-11H2,1H3,(H,27,28)/t16-,17+/m0/s1
• InChIKey: BPFNRMZMAWLULV-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(6-cyclopropyl-3-methylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• 摩尔折射率: 105.2709 cm^3
• 极化性: 40.20797 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.434908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0307226
• LogD (pH = 7.4): -0.7306552
• Log P: 2.130214

Provided by Chembridge

• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.52