(1S,6R)-9-[6-(morpholine-4-carbonyl)pyrazin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 478909
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: N1(c2nc(C(=O)N3CCOCC3)cnc2)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)c1cncc(n1)C(=O)N1CCOCC1
• InChI: InChI=1S/C16H21N5O3/c22-15-7-11-1-2-12(8-18-15)21(11)14-10-17-9-13(19-14)16(23)20-3-5-24-6-4-20/h9-12H,1-8H2,(H,18,22)/t11-,12+/m1/s1
• InChIKey: WALRGIQIIBZMLM-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[6-(morpholine-4-carbonyl)pyrazin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[6-(morpholine-4-carbonyl)pyrazin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[6-(morpholin-4-ylcarbonyl)pyrazin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.681528
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.80872
• LogD (pH = 7.4): -0.8087194
• Log P: -0.8087192
• 摩尔折射率: 86.4759 cm^3
• 极化性: 32.59011 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.08
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 2