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

• ChemBase编号: 455443
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: N1(c2c3c(onc3C)ncn2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C16H21N5O3/c1-10-13-14(17-9-18-15(13)24-19-10)20-7-11-3-4-12(8-20)21(16(11)22)5-6-23-2/h9,11-12H,3-8H2,1-2H3/t11-,12+/m0/s1
• InChIKey: TZCXFZWGLQTYJW-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-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): 0.34157217
• LogD (pH = 7.4): 0.3451409
• Log P: 0.3451866
• 摩尔折射率: 88.3664 cm^3
• 极化性: 33.216824 Å^3
• 极化表面积: 84.59 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: 6
• 质子供体: 0
• Log P: -0.53
• LOG S: -2.47
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 4