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

• ChemBase编号: 768136
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1(c2nc(C(=O)N3CCCC3)cnc2)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)c1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H27N5O2/c1-12(2)14-10-23(11-16(14)20-13(3)24)17-9-19-8-15(21-17)18(25)22-6-4-5-7-22/h8-9,12,14,16H,4-7,10-11H2,1-3H3,(H,20,24)/t14-,16+/m0/s1
• InChIKey: KVERNDLJEIYZCJ-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.077354
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5110177
• LogD (pH = 7.4): 0.5110185
• Log P: 0.5110186
• 摩尔折射率: 96.0533 cm^3
• 极化性: 36.23851 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: 0.99
• LOG S: -2.56
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4