[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(quinoxaline-6-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 482064
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)c2cc3nccnc3cc2)C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C21H28N4O3/c1-14-8-24(9-15(2)28-14)10-17-11-25(12-18(17)13-26)21(27)16-3-4-19-20(7-16)23-6-5-22-19/h3-7,14-15,17-18,26H,8-13H2,1-2H3/t14-,15+,17-,18-/m1/s1
• InChIKey: KLDZXVXEVLWZNT-CYGHRXIMSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(quinoxaline-6-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(quinoxaline-6-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(quinoxalin-6-ylcarbonyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9624798
• LogD (pH = 7.4): -0.24386725
• Log P: 0.26596627
• 摩尔折射率: 106.1051 cm^3
• 极化性: 42.367428 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.55
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4