(1S,5R)-6-(cyclobutylmethyl)-3-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 511685
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CC2CCC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)C
• InChI: InChI=1S/C19H27N3O3/c1-3-16-17(12(2)25-20-16)19(24)21-10-14-7-8-15(11-21)22(18(14)23)9-13-5-4-6-13/h13-15H,3-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: HHILLKVZSZBZGS-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(3-ethyl-5-methyl-4-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): 1.6500591
• LogD (pH = 7.4): 1.6500666
• Log P: 1.6500666
• 摩尔折射率: 94.8276 cm^3
• 极化性: 35.68705 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.51
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4