N-[(3R,4S)-4-propyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 770878
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C[C@H](NC(=O)C2CCOCC2)[C@H](C1)CCC)Cc1ncccn1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1CCOCC1)Cc1ncccn1
• InChI: InChI=1S/C18H28N4O2/c1-2-4-15-11-22(13-17-19-7-3-8-20-17)12-16(15)21-18(23)14-5-9-24-10-6-14/h3,7-8,14-16H,2,4-6,9-13H2,1H3,(H,21,23)/t15-,16-/m0/s1
• InChIKey: UWQAYPLVFOQSAZ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-propyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-propyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]oxane-4-carboxamide
• 别名: N-[(3R*,4S*)-4-propyl-1-(2-pyrimidinylmethyl)-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.289095
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4316332
• LogD (pH = 7.4): 1.0897945
• Log P: 1.1099371
• 摩尔折射率: 93.105 cm^3
• 极化性: 36.29327 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.41
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6