(3S,4S)-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 411403
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: n1c(N2C[C@@H](C(=O)O)[C@@H](C2)CCC)nccc1N1CCC(CC1)O
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)c1nccc(n1)N1CCC(CC1)O
• InChI: InChI=1S/C17H26N4O3/c1-2-3-12-10-21(11-14(12)16(23)24)17-18-7-4-15(19-17)20-8-5-13(22)6-9-20/h4,7,12-14,22H,2-3,5-6,8-11H2,1H3,(H,23,24)/t12-,14-/m1/s1
• InChIKey: HBMVJAQIRQZNIP-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[4-(4-hydroxy-1-piperidinyl)-2-pyrimidinyl]-4-propyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9610984
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.20831278
• LogD (pH = 7.4): -0.36770004
• Log P: 0.23329782
• 摩尔折射率: 92.8638 cm^3
• 极化性: 34.476093 Å^3
• 极化表面积: 89.79 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: 2
• Log P: 2.26
• LOG S: -3.17
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 5