N-[(3R,4S)-4-cyclopropyl-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 346476
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: N1(c2nc(C(=O)N3CCCC3)cnc2)C[C@@H]([C@H](C1)NC(=O)C)C1CC1
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H25N5O2/c1-12(24)20-16-11-23(10-14(16)13-4-5-13)17-9-19-8-15(21-17)18(25)22-6-2-3-7-22/h8-9,13-14,16H,2-7,10-11H2,1H3,(H,20,24)/t14-,16+/m1/s1
• InChIKey: DAHZKJPGAHYPSH-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[6-(1-pyrrolidinylcarbonyl)-2-pyrazinyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.98737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.04729178
• LogD (pH = 7.4): 0.047292627
• Log P: 0.047292646
• 摩尔折射率: 94.2511 cm^3
• 极化性: 35.52014 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.11
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4