[(3R,4R)-1-(5-methylpyrazine-2-carbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 704259
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(C(=O)c2ncc(nc2)C)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C16H24N4O2/c1-12-6-18-15(7-17-12)16(22)20-9-13(14(10-20)11-21)8-19-4-2-3-5-19/h6-7,13-14,21H,2-5,8-11H2,1H3/t13-,14-/m1/s1
• InChIKey: QQCRXAQRQVYKQL-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-methylpyrazine-2-carbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-methylpyrazine-2-carbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(5-methylpyrazin-2-yl)carbonyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5290303
• LogD (pH = 7.4): -3.1344495
• Log P: -1.1868428
• 摩尔折射率: 84.2473 cm^3
• 极化性: 32.26428 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: -1.01
• LOG S: -1.87
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4