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

• ChemBase编号: 620027
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: N1(c2cc(C3CC3)ncn2)C[C@@H]([C@H](C1)CCC)NC(=O)CNC(=O)N
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)N)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C17H26N6O2/c1-2-3-12-8-23(9-14(12)22-16(24)7-19-17(18)25)15-6-13(11-4-5-11)20-10-21-15/h6,10-12,14H,2-5,7-9H2,1H3,(H,22,24)(H3,18,19,25)/t12-,14-/m0/s1
• InChIKey: ONDYGRFJBICGLV-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-[(3R,4S)-1-(6-cyclopropylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-[(3R,4S)-1-(6-cyclopropylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]acetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-[(3R*,4S*)-1-(6-cyclopropyl-4-pyrimidinyl)-4-propyl-3-pyrrolidinyl]glycinamide

理论计算性质

JChem

• Acid pKa: 14.4127655
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.25064233
• LogD (pH = 7.4): 0.55731
• Log P: 0.56310004
• 摩尔折射率: 94.5139 cm^3
• 极化性: 35.681026 Å^3
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.98
• LOG S: -2.56
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 7