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

• ChemBase编号: 393771
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1(C[C@H](NC(=O)CN2C(=O)CCC2)[C@H](C1)CCC)Cc1ncccn1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CN1CCCC1=O)Cc1ncccn1
• InChI: InChI=1S/C18H27N5O2/c1-2-5-14-10-22(12-16-19-7-4-8-20-16)11-15(14)21-17(24)13-23-9-3-6-18(23)25/h4,7-8,14-15H,2-3,5-6,9-13H2,1H3,(H,21,24)/t14-,15-/m0/s1
• InChIKey: CEHMUCAXBJLXPP-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.022037
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.51030004
• LogD (pH = 7.4): 0.16872932
• Log P: 0.19017582
• 摩尔折射率: 94.9498 cm^3
• 极化性: 36.821674 Å^3
• 极化表面积: 78.43 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: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.27
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7