(1S,5R)-3-[2-(ethylamino)pyrimidine-5-carbonyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 414871
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cnc(nc3)NCC)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C20H24N6O2/c1-2-21-20-23-9-15(10-24-20)18(27)25-11-14-6-7-17(13-25)26(19(14)28)12-16-5-3-4-8-22-16/h3-5,8-10,14,17H,2,6-7,11-13H2,1H3,(H,21,23,24)/t14-,17+/m0/s1
• InChIKey: ALTIXZXONSDRID-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(ethylamino)pyrimidine-5-carbonyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(ethylamino)pyrimidine-5-carbonyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[2-(ethylamino)pyrimidin-5-yl]carbonyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 15.320362
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.1842824
• LogD (pH = 7.4): 0.20181386
• Log P: 0.20204231
• 摩尔折射率: 105.9607 cm^3
• 极化性: 39.406994 Å^3
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.11
• LOG S: -1.04
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 5