N-[(3R,4S)-1-cyclohexyl-4-cyclopropylpyrrolidin-3-yl]-2-(6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase编号: 743668
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(c(=O)[nH]cnc1)CC(=O)N[C@@H]1[C@H](CN(C1)C1CCCCC1)C1CC1
• Canonical SMILES: O=C(Cc1cnc[nH]c1=O)N[C@H]1CN(C[C@@H]1C1CC1)C1CCCCC1
• InChI: InChI=1S/C19H28N4O2/c24-18(8-14-9-20-12-21-19(14)25)22-17-11-23(10-16(17)13-6-7-13)15-4-2-1-3-5-15/h9,12-13,15-17H,1-8,10-11H2,(H,22,24)(H,20,21,25)/t16-,17+/m1/s1
• InChIKey: IULMWAXYMWDLBM-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-cyclohexyl-4-cyclopropylpyrrolidin-3-yl]-2-(6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-cyclohexyl-4-cyclopropylpyrrolidin-3-yl]-2-(4-oxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-[(3R*,4S*)-1-cyclohexyl-4-cyclopropyl-3-pyrrolidinyl]-2-(6-oxo-1,6-dihydro-5-pyrimidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.287443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5616207
• LogD (pH = 7.4): -1.6041583
• Log P: 0.09281653
• 摩尔折射率: 95.5653 cm^3
• 极化性: 37.24677 Å^3
• 极化表面积: 73.8 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: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.61
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5