(3S,4S)-1-[3-(morpholin-4-yl)propanoyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 573551
• 分子式: C15H26N2O4
• 平均质量: 298.37794
• 单一同位素质量: 298.18925732
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCN1CCOCC1)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCN1CCOCC1)C
• InChI: InChI=1S/C15H26N2O4/c1-11(2)12-9-17(10-13(12)15(19)20)14(18)3-4-16-5-7-21-8-6-16/h11-13H,3-10H2,1-2H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: DYHVLNLZDOGVMG-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[3-(morpholin-4-yl)propanoyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-isopropyl-1-[3-(morpholin-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-isopropyl-1-[3-(4-morpholinyl)propanoyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1499853
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3564055
• LogD (pH = 7.4): -2.7090602
• Log P: -2.3634696
• 摩尔折射率: 78.7103 cm^3
• 极化性: 30.888054 Å^3
• 极化表面积: 70.08 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: 0.46
• LOG S: -1.77
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5