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

• ChemBase编号: 628742
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1([C@H]2CN(Cc3cc(no3)c3ccccc3)C[C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: c1ccc(cc1)c1noc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H29N3O/c1-2-7-19(8-3-1)22-11-21(26-23-22)16-24-12-18-9-10-20(15-24)25(14-18)13-17-5-4-6-17/h1-3,7-8,11,17-18,20H,4-6,9-10,12-16H2/t18-,20+/m0/s1
• InChIKey: OCVODUUOEAJMLJ-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-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): -0.20348515
• LogD (pH = 7.4): 2.1542735
• Log P: 3.8746164
• 摩尔折射率: 105.0989 cm^3
• 极化性: 42.11461 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: 3.01
• LOG S: -3.33
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5