(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 456448
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: N1(C(=O)c2cc3n(nnn3)cc2)[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C19H23N7O2/c1-12-17(13(2)28-21-12)11-24-8-14-3-4-16(10-24)25(9-14)19(27)15-5-6-26-18(7-15)20-22-23-26/h5-7,14,16H,3-4,8-11H2,1-2H3/t14-,16+/m0/s1
• InChIKey: RGIYSLXNOICSRV-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 7-({(1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}carbonyl)tetrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1198881
• LogD (pH = 7.4): 0.5439415
• Log P: 0.9380807
• 摩尔折射率: 116.6899 cm^3
• 极化性: 38.338985 Å^3
• 极化表面积: 92.66 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: 7
• 质子供体: 0
• Log P: -0.49
• LOG S: -2.87
• 极化表面积: 92.66 Å^2
• 可自由旋转的化学键: 3