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

• ChemBase编号: 696265
• 分子式: C16H28N2O4
• 平均质量: 312.40452
• 单一同位素质量: 312.20490739
• SMILES: [C@@H]1([C@@H](CN(C1)CC(=O)N1C[C@@H](O[C@@H](C1)C)C)C(C)C)C(=O)O
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CN1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C16H28N2O4/c1-10(2)13-7-17(8-14(13)16(20)21)9-15(19)18-5-11(3)22-12(4)6-18/h10-14H,5-9H2,1-4H3,(H,20,21)/t11-,12+,13-,14+/m0/s1
• InChIKey: JRFBOVQYKMQFOR-RFQIPJPRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3558486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9255166
• LogD (pH = 7.4): -1.9386449
• Log P: -1.9241966
• 摩尔折射率: 82.8485 cm^3
• 极化性: 32.72044 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: 2.04
• LOG S: -3.22
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4