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

• ChemBase编号: 618101
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCN1C(=O)CCCC1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)CCN1CCCCC1=O
• InChI: InChI=1S/C16H24N2O4/c19-14-3-1-2-7-17(14)8-6-15(20)18-9-12(11-4-5-11)13(10-18)16(21)22/h11-13H,1-10H2,(H,21,22)/t12-,13+/m0/s1
• InChIKey: RTNVMOCHOWHTGL-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[3-(2-oxopiperidin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[3-(2-oxopiperidin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[3-(2-oxo-1-piperidinyl)propanoyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1248755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.528703
• LogD (pH = 7.4): -3.2218144
• Log P: -0.13867489
• 摩尔折射率: 79.6011 cm^3
• 极化性: 31.02107 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.82
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5