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

• ChemBase编号: 447032
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(N2C[C@H]3C(=O)N(Cc4c(onc4C)C)[C@@H](C2)CC3)nc2c(o1)cccc2
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)onc1C)CN(C2)c1nc2c(o1)cccc2
• InChI: InChI=1S/C20H22N4O3/c1-12-16(13(2)27-22-12)11-24-15-8-7-14(19(24)25)9-23(10-15)20-21-17-5-3-4-6-18(17)26-20/h3-6,14-15H,7-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: UEWMVZKRRBHDSV-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1,3-benzoxazol-2-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-(1,3-benzoxazol-2-yl)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(1,3-benzoxazol-2-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2897332
• LogD (pH = 7.4): 2.2897785
• Log P: 2.289779
• 摩尔折射率: 99.9655 cm^3
• 极化性: 38.553963 Å^3
• 极化表面积: 75.61 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: 2.3
• LOG S: -3.84
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 3