(1S,5R)-3-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 569981
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C21H25N5O3/c1-14-9-15(2)25(21(29)23-14)13-19(27)24-10-16-6-7-18(12-24)26(20(16)28)11-17-5-3-4-8-22-17/h3-5,8-9,16,18H,6-7,10-13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: RJJCZAJXNRXXQN-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 16.204823
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5179202
• LogD (pH = 7.4): -0.50047475
• Log P: -0.5002474
• 摩尔折射率: 107.4495 cm^3
• 极化性: 40.855255 Å^3
• 极化表面积: 86.18 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: 0
• Log P: -0.67
• LOG S: -1.52
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 4