N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(quinoxalin-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 487599
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: [C@H]1(c2oc(cc2)C)[C@@H](CN(c2nc3c(nc2)cccc3)C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C19H20N4O2/c1-12-7-8-18(25-12)14-10-23(11-17(14)21-13(2)24)19-9-20-15-5-3-4-6-16(15)22-19/h3-9,14,17H,10-11H2,1-2H3,(H,21,24)/t14-,17-/m1/s1
• InChIKey: JUBWORBHOWZKPP-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(quinoxalin-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(quinoxalin-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(5-methyl-2-furyl)-1-(2-quinoxalinyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.105202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9489007
• LogD (pH = 7.4): 1.9497409
• Log P: 1.9497516
• 摩尔折射率: 93.9979 cm^3
• 极化性: 36.93782 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.48
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3