[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 376202
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(C(=O)c2nccnc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1nccnc1
• InChI: InChI=1S/C17H27N5O2/c1-20-5-2-6-21(8-7-20)10-14-11-22(12-15(14)13-23)17(24)16-9-18-3-4-19-16/h3-4,9,14-15,23H,2,5-8,10-13H2,1H3/t14-,15-/m1/s1
• InChIKey: ADIJVUINROUDFL-HUUCEWRRSA-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-(pyrazine-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2-pyrazinylcarbonyl)-3-pyrrolidinyl]methanol

理论计算性质

Provided by Chembridge

• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: -2.04
• LOG S: -1.2

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.417323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.4233885
• LogD (pH = 7.4): -3.8519807
• Log P: -1.8169311
• 摩尔折射率: 93.0303 cm^3
• 极化性: 35.70469 Å^3
• 极化表面积: 72.8 Å^2