(1R,5R)-6-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 447954
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3cc(no3)C3CCCCC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1onc(c1)C1CCCCC1)N(C)C
• InChI: InChI=1S/C20H32N4O2/c1-22(2)20(25)24-12-15-8-9-17(13-24)23(11-15)14-18-10-19(21-26-18)16-6-4-3-5-7-16/h10,15-17H,3-9,11-14H2,1-2H3/t15-,17-/m1/s1
• InChIKey: XCNWDILKJKBLEH-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(3-cyclohexyl-5-isoxazolyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40721956
• LogD (pH = 7.4): 1.949789
• Log P: 2.2019682
• 摩尔折射率: 102.3267 cm^3
• 极化性: 39.227314 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.18
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3