(1S,5R)-6-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 651391
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)c2c3c(onc3C)nc(c2)C)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)C
• InChI: InChI=1S/C21H28N4O3/c1-13-9-18(19-14(2)23-28-20(19)22-13)21(26)25-11-15-3-4-17(25)12-24(10-15)16-5-7-27-8-6-16/h9,15-17H,3-8,10-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: IUAFHHZVKVLNEX-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 3,6-dimethyl-4-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}isoxazolo[5,4-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8357658
• LogD (pH = 7.4): -1.3351102
• Log P: 0.4455833
• 摩尔折射率: 106.0252 cm^3
• 极化性: 40.7889 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.87
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 2