(3R,4S)-1-(2,3-dimethylquinoxaline-6-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-amine

• ChemBase编号: 375625
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C20H22N4O2/c1-11-4-7-19(26-11)15-9-24(10-16(15)21)20(25)14-5-6-17-18(8-14)23-13(3)12(2)22-17/h4-8,15-16H,9-10,21H2,1-3H3/t15-,16-/m0/s1
• InChIKey: FTMLXAMGTQPJEM-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(2,3-dimethylquinoxaline-6-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(2,3-dimethylquinoxaline-6-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(2,3-dimethylquinoxalin-6-yl)carbonyl]-4-(5-methyl-2-furyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8363518
• LogD (pH = 7.4): -0.3660755
• Log P: 0.9891364
• 摩尔折射率: 97.8668 cm^3
• 极化性: 38.800083 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.71
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 2