(1S,5R)-3-(2-amino-6-methoxypyrimidin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 436292
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(nc(c3)OC)N)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: COc1nc(N)nc(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C18H22N6O2/c1-26-16-8-15(21-18(19)22-16)23-9-12-5-6-14(11-23)24(17(12)25)10-13-4-2-3-7-20-13/h2-4,7-8,12,14H,5-6,9-11H2,1H3,(H2,19,21,22)/t12-,14+/m0/s1
• InChIKey: NTPNAVOISGQJHG-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-amino-6-methoxypyrimidin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-amino-6-methoxypyrimidin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-amino-6-methoxypyrimidin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 16.352465
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.05872334
• LogD (pH = 7.4): 1.2687688
• Log P: 1.3848255
• 摩尔折射率: 98.3657 cm^3
• 极化性: 36.5452 Å^3
• 极化表面积: 97.47 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: 0.71
• LOG S: -1.09
• 极化表面积: 97.47 Å^2
• 可自由旋转的化学键: 4