(1S,5R)-6-(cyclobutylmethyl)-3-(5-methyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 579886
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CC2CCC2)noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C17H23N3O3/c1-11-7-15(18-23-11)17(22)19-9-13-5-6-14(10-19)20(16(13)21)8-12-3-2-4-12/h7,12-14H,2-6,8-10H2,1H3/t13-,14+/m0/s1
• InChIKey: HQMWGJZYOHVXKV-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(5-methyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(5-methyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(5-methyl-3-isoxazolyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2040104
• LogD (pH = 7.4): 1.204011
• Log P: 1.204011
• 摩尔折射率: 85.2372 cm^3
• 极化性: 32.10467 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: -0.07
• LOG S: -2.77
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3