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

• ChemBase编号: 736864
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: N1(C(=O)c2cc3nccnc3cc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C21H29N5O2/c1-24-7-2-8-25(10-9-24)12-17-13-26(14-18(17)15-27)21(28)16-3-4-19-20(11-16)23-6-5-22-19/h3-6,11,17-18,27H,2,7-10,12-15H2,1H3/t17-,18-/m1/s1
• InChIKey: HXJBPRNGVJMAEA-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.072665
• LogD (pH = 7.4): -2.5239468
• Log P: -0.44160402
• 摩尔折射率: 109.1085 cm^3
• 极化性: 43.204155 Å^3
• 极化表面积: 72.8 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: -1.35
• LOG S: -2.15
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4