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

• ChemBase编号: 865389
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(ccn3)OC)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: COc1ccnc(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C18H21N5O2/c1-25-16-7-9-20-18(21-16)22-10-13-5-6-15(12-22)23(17(13)24)11-14-4-2-3-8-19-14/h2-4,7-9,13,15H,5-6,10-12H2,1H3/t13-,15+/m0/s1
• InChIKey: XNMLFWMZCHFDNM-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.553988
• LogD (pH = 7.4): 1.6184307
• Log P: 1.6192939
• 摩尔折射率: 93.3518 cm^3
• 极化性: 35.39642 Å^3
• 极化表面积: 71.45 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: 1.82
• LOG S: -1.93
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4