(2S,4S)-N-ethyl-1-(pyridin-2-ylmethyl)-4-[(quinoxalin-2-yl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 697660
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)Nc1nc2c(nc1)cccc2)Cc1ncccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccn1)Nc1cnc2c(n1)cccc2
• InChI: InChI=1S/C21H24N6O/c1-2-22-21(28)19-11-16(14-27(19)13-15-7-5-6-10-23-15)25-20-12-24-17-8-3-4-9-18(17)26-20/h3-10,12,16,19H,2,11,13-14H2,1H3,(H,22,28)(H,25,26)/t16-,19-/m0/s1
• InChIKey: FPISXUQWWKWFKV-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(pyridin-2-ylmethyl)-4-[(quinoxalin-2-yl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(pyridin-2-ylmethyl)-4-(quinoxalin-2-ylamino)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(pyridin-2-ylmethyl)-4-(quinoxalin-2-ylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.0740385
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6876325
• LogD (pH = 7.4): 1.3636316
• Log P: 1.384914
• 摩尔折射率: 107.7743 cm^3
• 极化性: 42.629707 Å^3
• 极化表面积: 83.04 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: 5
• 质子供体: 2
• Log P: 0.36
• LOG S: -0.95
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 6