(1S,5R)-3-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 477550
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: N1(C(=O)[C@@H]2CN(c3c4c(onc4C)ncn3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C19H20N6O2/c1-12-16-17(21-11-22-18(16)27-23-12)24-8-13-5-6-15(10-24)25(19(13)26)9-14-4-2-3-7-20-14/h2-4,7,11,13,15H,5-6,8-10H2,1H3/t13-,15+/m0/s1
• InChIKey: YDPQSZNYDREYDC-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-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): 0.9591477
• LogD (pH = 7.4): 0.9801616
• Log P: 0.98043466
• 摩尔折射率: 99.2564 cm^3
• 极化性: 37.49428 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.35
• LOG S: -1.57
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 3