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

• ChemBase编号: 578879
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)[C@@H]2CN(c3c4c(ncn3)CCC4)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)c1ncnc2c1CCC2
• InChI: InChI=1S/C20H25N5O2/c1-12-17(13(2)27-23-12)10-25-15-7-6-14(20(25)26)8-24(9-15)19-16-4-3-5-18(16)21-11-22-19/h11,14-15H,3-10H2,1-2H3/t14-,15+/m0/s1
• InChIKey: CBNVLAFDXNLHRS-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.498457
• LogD (pH = 7.4): 1.8056545
• Log P: 1.8114581
• 摩尔折射率: 103.2623 cm^3
• 极化性: 37.937565 Å^3
• 极化表面积: 75.36 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: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.89
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3