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

• ChemBase编号: 860893
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: N1(c2nccnc2)C[C@H](NC(=O)CN2C(=O)CCC2)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CN1CCCC1=O)c1cnccn1
• InChI: InChI=1S/C17H25N5O2/c1-2-4-13-10-22(15-9-18-6-7-19-15)11-14(13)20-16(23)12-21-8-3-5-17(21)24/h6-7,9,13-14H,2-5,8,10-12H2,1H3,(H,20,23)/t13-,14-/m0/s1
• InChIKey: VPQRUUWCCVRKCT-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.981786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0757855
• LogD (pH = 7.4): -0.07567769
• Log P: -0.07567631
• 摩尔折射率: 90.6604 cm^3
• 极化性: 34.607136 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.48
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6