(1S,5R)-6-(cyclopropylmethyl)-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 427550
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1([C@H]2CN(Cc3cc(no3)c3ccccc3)C[C@@H](C1)CC2)CC1CC1
• Canonical SMILES: c1ccc(cc1)c1noc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H27N3O/c1-2-4-18(5-3-1)21-10-20(25-22-21)15-23-11-17-8-9-19(14-23)24(13-17)12-16-6-7-16/h1-5,10,16-17,19H,6-9,11-15H2/t17-,19+/m0/s1
• InChIKey: TWLUZOJLYMATIS-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(3-phenylisoxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.67098075
• LogD (pH = 7.4): 1.6877537
• Log P: 3.4300478
• 摩尔折射率: 100.4979 cm^3
• 极化性: 40.26835 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.75
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5