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

• ChemBase编号: 794875
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(C[C@H](NC(=O)CC2CCC2)[C@H](C1)CCC)Cc1ncccn1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CC1CCC1)Cc1ncccn1
• InChI: InChI=1S/C18H28N4O/c1-2-5-15-11-22(13-17-19-8-4-9-20-17)12-16(15)21-18(23)10-14-6-3-7-14/h4,8-9,14-16H,2-3,5-7,10-13H2,1H3,(H,21,23)/t15-,16-/m0/s1
• InChIKey: SVZLJNQPACAEDH-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.439932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4142777
• LogD (pH = 7.4): 2.1100857
• Log P: 2.1326299
• 摩尔折射率: 90.9296 cm^3
• 极化性: 35.59526 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.4
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7