(1S,4S)-2-benzyl-5-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane

• ChemBase编号: 473558
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)c2noc(c2)C(C)C)[C@H]2C[C@H](N(C2)Cc2ccccc2)C1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]1CN2Cc1ccccc1)c1noc(c1)C(C)C
• InChI: InChI=1S/C19H23N3O2/c1-13(2)18-9-17(20-24-18)19(23)22-12-15-8-16(22)11-21(15)10-14-6-4-3-5-7-14/h3-7,9,13,15-16H,8,10-12H2,1-2H3/t15-,16-/m0/s1
• InChIKey: SUWOMVOQZDRECG-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-benzyl-5-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-benzyl-5-(5-isopropyl-1,2-oxazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane
• 别名: (1S,4S)-2-benzyl-5-[(5-isopropyl-3-isoxazolyl)carbonyl]-2,5-diazabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0178411
• LogD (pH = 7.4): 2.4881792
• Log P: 2.6882522
• 摩尔折射率: 93.0446 cm^3
• 极化性: 35.311043 Å^3
• 极化表面积: 49.58 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: 0.94
• LOG S: -2.38
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4