[(3R,4R)-4-(pyrrolidin-1-ylmethyl)-1-(quinoxaline-6-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 334751
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)c2cc3nccnc3cc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C19H24N4O2/c24-13-16-12-23(11-15(16)10-22-7-1-2-8-22)19(25)14-3-4-17-18(9-14)21-6-5-20-17/h3-6,9,15-16,24H,1-2,7-8,10-13H2/t15-,16-/m1/s1
• InChIKey: JXDIPCAVIOSDMM-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(pyrrolidin-1-ylmethyl)-1-(quinoxaline-6-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(pyrrolidin-1-ylmethyl)-1-(quinoxaline-6-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(pyrrolidin-1-ylmethyl)-1-(quinoxalin-6-ylcarbonyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3044844
• LogD (pH = 7.4): -1.9545107
• Log P: 0.057114135
• 摩尔折射率: 95.734 cm^3
• 极化性: 37.992336 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.33
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4