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

• ChemBase编号: 346709
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCCc3c[nH]nc3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)CCCc1cn[nH]c1
• InChI: InChI=1S/C20H27N5O3/c1-13-18(14(2)28-23-13)12-25-17-7-6-16(20(25)27)10-24(11-17)19(26)5-3-4-15-8-21-22-9-15/h8-9,16-17H,3-7,10-12H2,1-2H3,(H,21,22)/t16-,17+/m0/s1
• InChIKey: RYKODPJOEGKICU-DLBZAZTESA-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-(1H-pyrazol-4-yl)butanoyl]-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-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6221581
• LogD (pH = 7.4): 0.6223423
• Log P: 0.62234473
• 摩尔折射率: 105.2111 cm^3
• 极化性: 39.354256 Å^3
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.56
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 6