3-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 555471
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: c1(nc(ccn1)N)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1nccc(n1)N
• InChI: InChI=1S/C16H25N5O3/c17-14-3-5-18-16(19-14)21-6-4-13(20-7-9-24-10-8-20)12(11-21)1-2-15(22)23/h3,5,12-13H,1-2,4,6-11H2,(H,22,23)(H2,17,18,19)/t12-,13+/m1/s1
• InChIKey: QNSSOCPDGXOWEI-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-(4-aminopyrimidin-2-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6274278
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.9559593
• LogD (pH = 7.4): -1.9250638
• Log P: -1.9520507
• 摩尔折射率: 91.9202 cm^3
• 极化性: 34.244686 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: 6
• 质子供体: 2
• Log P: 0.89
• LOG S: -4.48
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 5