N-[(3R,4S)-1-(2-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide

• ChemBase编号: 771778
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N1(c2nc(ncc2)C)C[C@H](NC(=O)C2CCC2)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1CCC1)c1ccnc(n1)C
• InChI: InChI=1S/C17H26N4O/c1-3-5-14-10-21(16-8-9-18-12(2)19-16)11-15(14)20-17(22)13-6-4-7-13/h8-9,13-15H,3-7,10-11H2,1-2H3,(H,20,22)/t14-,15-/m0/s1
• InChIKey: WDMIKFHYIVZTPI-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide
• IUPAC传统名: N-[(3R,4S)-1-(2-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide
• 别名: N-[(3R*,4S*)-1-(2-methyl-4-pyrimidinyl)-4-propyl-3-pyrrolidinyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.371931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.041972
• LogD (pH = 7.4): 2.8462543
• Log P: 2.879537
• 摩尔折射率: 87.6676 cm^3
• 极化性: 33.28985 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.5
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5