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

• ChemBase编号: 360492
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N1([C@H]2CN(Cc3onc(c3)C)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1noc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-15-9-19(23-20-15)14-21-10-17-7-8-18(13-21)22(12-17)11-16-5-3-2-4-6-16/h2-6,9,17-18H,7-8,10-14H2,1H3/t17-,18+/m0/s1
• InChIKey: HCEHMABLWNIVHK-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-benzyl-3-[(3-methylisoxazol-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): -0.9210631
• LogD (pH = 7.4): 1.1937554
• Log P: 2.472238
• 摩尔折射率: 92.9958 cm^3
• 极化性: 35.838158 Å^3
• 极化表面积: 32.51 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: 1.89
• LOG S: -2.08
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4