(3S,4S)-1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 671554
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: c1(N2C[C@@H](C(=O)O)[C@@H](C2)CCC)nc(nc(c1)N1CCOCC1)N
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)c1nc(N)nc(c1)N1CCOCC1
• InChI: InChI=1S/C16H25N5O3/c1-2-3-11-9-21(10-12(11)15(22)23)14-8-13(18-16(17)19-14)20-4-6-24-7-5-20/h8,11-12H,2-7,9-10H2,1H3,(H,22,23)(H2,17,18,19)/t11-,12-/m1/s1
• InChIKey: MWTFQDQZVWBJGO-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[2-amino-6-(4-morpholinyl)-4-pyrimidinyl]-4-propyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9824185
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.0048690545
• LogD (pH = 7.4): -0.60863996
• Log P: 0.017411377
• 摩尔折射率: 93.2279 cm^3
• 极化性: 33.869095 Å^3
• 极化表面积: 104.81 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: 1.26
• LOG S: -2.33
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 5