N-[(3R,4S)-1-cyclohexyl-4-(propan-2-yl)pyrrolidin-3-yl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 643074
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)Cn1c(=O)nccc1)C(C)C)C1CCCCC1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)Cn1cccnc1=O)C1CCCCC1)C
• InChI: InChI=1S/C19H30N4O2/c1-14(2)16-11-23(15-7-4-3-5-8-15)12-17(16)21-18(24)13-22-10-6-9-20-19(22)25/h6,9-10,14-17H,3-5,7-8,11-13H2,1-2H3,(H,21,24)/t16-,17+/m1/s1
• InChIKey: MMVWLIRBZSRKBN-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-cyclohexyl-4-(propan-2-yl)pyrrolidin-3-yl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-cyclohexyl-4-isopropylpyrrolidin-3-yl]-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-[(3R*,4S*)-1-cyclohexyl-4-isopropyl-3-pyrrolidinyl]-2-(2-oxo-1(2H)-pyrimidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.455018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0124817
• LogD (pH = 7.4): -1.1166314
• Log P: 1.4490147
• 摩尔折射率: 97.9449 cm^3
• 极化性: 37.971066 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 1.78
• LOG S: -3.25
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5