2-amino-N-[(3R,4S)-1-[6-(piperidin-1-yl)pyrimidin-4-yl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 435124
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: N1(c2cc(N3CCCCC3)ncn2)C[C@@H]([C@H](C1)CCC)NC(=O)CN
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CN)c1ncnc(c1)N1CCCCC1
• InChI: InChI=1S/C18H30N6O/c1-2-6-14-11-24(12-15(14)22-18(25)10-19)17-9-16(20-13-21-17)23-7-4-3-5-8-23/h9,13-15H,2-8,10-12,19H2,1H3,(H,22,25)/t14-,15-/m0/s1
• InChIKey: YLZHGXBAPQRZQZ-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(3R,4S)-1-[6-(piperidin-1-yl)pyrimidin-4-yl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-amino-N-[(3R,4S)-1-[6-(piperidin-1-yl)pyrimidin-4-yl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N~1~-{(3R*,4S*)-1-[6-(1-piperidinyl)-4-pyrimidinyl]-4-propyl-3-pyrrolidinyl}glycinamide

理论计算性质

JChem

• Acid pKa: 15.123876
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0843358
• LogD (pH = 7.4): 0.79359996
• Log P: 1.7195001
• 摩尔折射率: 101.2868 cm^3
• 极化性: 37.873627 Å^3
• 极化表面积: 87.38 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: 2.16
• LOG S: -3.57
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6