(3S,4S)-1-(4-acetamidobutanoyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 723055
• 分子式: C14H24N2O4
• 平均质量: 284.35136
• 单一同位素质量: 284.17360726
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCNC(=O)C)C(C)C)C(=O)O
• Canonical SMILES: CC(=O)NCCCC(=O)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C14H24N2O4/c1-9(2)11-7-16(8-12(11)14(19)20)13(18)5-4-6-15-10(3)17/h9,11-12H,4-8H2,1-3H3,(H,15,17)(H,19,20)/t11-,12+/m0/s1
• InChIKey: HDWIPLHFDSYFEI-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(4-acetamidobutanoyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(4-acetamidobutanoyl)-4-isopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[4-(acetylamino)butanoyl]-4-isopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.5702024
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2585092
• LogD (pH = 7.4): -3.032912
• Log P: -0.28153548
• 摩尔折射率: 73.7653 cm^3
• 极化性: 28.7885 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.04
• LOG S: -2.55
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6