(1S,5R)-6-benzyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 512394
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(noc2c1CCCC2)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C22H25N3O3/c26-21-16-10-11-17(25(21)12-15-6-2-1-3-7-15)14-24(13-16)22(27)20-18-8-4-5-9-19(18)28-23-20/h1-3,6-7,16-17H,4-5,8-14H2/t16-,17+/m0/s1
• InChIKey: WHHFZMYHQMIABS-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-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): 2.7201245
• LogD (pH = 7.4): 2.7201247
• Log P: 2.7201247
• 摩尔折射率: 105.6708 cm^3
• 极化性: 39.73327 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: 1.4
• LOG S: -3.16
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3