(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 635916
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(onc4C)C)C[C@@H](C2)CC3)c2n(nc1)cccc2
• Canonical SMILES: Cc1onc(c1CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cnn2c1cccc2)C
• InChI: InChI=1S/C21H25N5O2/c1-14-19(15(2)28-23-14)13-24-10-16-6-7-17(12-24)25(11-16)21(27)18-9-22-26-8-4-3-5-20(18)26/h3-5,8-9,16-17H,6-7,10-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: JGPDVATWLFLNHR-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-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 3-({(1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}carbonyl)pyrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.58740705
• LogD (pH = 7.4): 1.1304798
• Log P: 1.6383312
• 摩尔折射率: 118.517 cm^3
• 极化性: 40.69566 Å^3
• 极化表面积: 66.88 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: 0.87
• LOG S: -2.71
• 极化表面积: 66.88 Å^2
• 可自由旋转的化学键: 3