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

• ChemBase编号: 648164
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3ccc(cc3)C)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: Cc1ccc(cc1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C22H27N3O3/c1-14-4-6-17(7-5-14)10-21(26)24-11-18-8-9-19(12-24)25(22(18)27)13-20-15(2)23-28-16(20)3/h4-7,18-19H,8-13H2,1-3H3/t18-,19+/m0/s1
• InChIKey: OHBASCMQHWKQIR-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(4-methylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(4-methylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[(4-methylphenyl)acetyl]-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): 1.9424021
• LogD (pH = 7.4): 1.9424442
• Log P: 1.9424448
• 摩尔折射率: 107.3629 cm^3
• 极化性: 40.578506 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: 2.1
• LOG S: -3.77
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4