(3S,4S)-4-cyclopropyl-1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 611816
• 分子式: C16H26N2O4
• 平均质量: 310.38864
• 单一同位素质量: 310.18925732
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)CC(=O)N1C[C@@H](O[C@@H](C1)C)C)C(=O)O
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C16H26N2O4/c1-10-5-18(6-11(2)22-10)15(19)9-17-7-13(12-3-4-12)14(8-17)16(20)21/h10-14H,3-9H2,1-2H3,(H,20,21)/t10-,11+,13-,14+/m0/s1
• InChIKey: POSHJCLZSDZGPY-UZGDPCLZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-{2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-2-oxoethyl}-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2507508
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.38899
• LogD (pH = 7.4): -2.4055047
• Log P: -2.38813
• 摩尔折射率: 81.0463 cm^3
• 极化性: 32.00418 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.77
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4