(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(6-methylpyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 508651
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)c2nc(ccc2)C)[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1cccc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H26N4O2/c1-13-5-4-6-19(21-13)20(25)24-10-16-7-8-17(24)11-23(9-16)12-18-14(2)22-26-15(18)3/h4-6,16-17H,7-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: INCWOXHIHHEYPJ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(6-methylpyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(6-methylpyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[(6-methyl-2-pyridinyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.71000636
• LogD (pH = 7.4): 0.97526294
• Log P: 1.407942
• 摩尔折射率: 100.6597 cm^3
• 极化性: 37.943733 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.63
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3