N-[(3R,4S)-1-(6-aminopyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 537168
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: N1(c2cc(ncn2)N)C[C@H](NC(=O)CN2C(=O)CCC2)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CN1CCCC1=O)c1ncnc(c1)N
• InChI: InChI=1S/C17H26N6O2/c1-2-4-12-8-23(15-7-14(18)19-11-20-15)9-13(12)21-16(24)10-22-6-3-5-17(22)25/h7,11-13H,2-6,8-10H2,1H3,(H,21,24)(H2,18,19,20)/t12-,13-/m0/s1
• InChIKey: FCLINXGFGHYCPW-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(6-aminopyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-(6-aminopyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-[(3R*,4S*)-1-(6-amino-4-pyrimidinyl)-4-propyl-3-pyrrolidinyl]-2-(2-oxo-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.990006
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3268329
• LogD (pH = 7.4): -0.00918519
• Log P: 0.20168976
• 摩尔折射率: 96.6524 cm^3
• 极化性: 35.75721 Å^3
• 极化表面积: 104.45 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: 0.84
• LOG S: -2.44
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 6