(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(4-methylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 632170
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(ncnc3)C)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)C(=O)c1cncnc1C
• InChI: InChI=1S/C19H23N5O3/c1-11-16(6-20-10-21-11)19(26)23-7-14-4-5-15(8-23)24(18(14)25)9-17-12(2)22-27-13(17)3/h6,10,14-15H,4-5,7-9H2,1-3H3/t14-,15+/m0/s1
• InChIKey: VGCRRQADCMDFTG-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(4-methylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(4-methylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-[(4-methyl-5-pyrimidinyl)carbonyl]-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): -0.34334707
• LogD (pH = 7.4): -0.343283
• Log P: -0.3432822
• 摩尔折射率: 99.5261 cm^3
• 极化性: 36.808964 Å^3
• 极化表面积: 92.43 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: -0.92
• LOG S: -2.42
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 3