(3S,4S)-4-cyclopropyl-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 313283
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1nc(oc1)C(C)C)C(=O)O
• Canonical SMILES: CC(c1occ(n1)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O)C
• InChI: InChI=1S/C15H22N2O3/c1-9(2)14-16-11(8-20-14)5-17-6-12(10-3-4-10)13(7-17)15(18)19/h8-10,12-13H,3-7H2,1-2H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: SWLXUPUUELGWRA-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.32333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.001132
• LogD (pH = 7.4): -1.0439705
• Log P: -1.0008281
• 摩尔折射率: 73.8759 cm^3
• 极化性: 28.937529 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -4.24
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5