(1S,5R)-3-(pyridin-2-ylmethyl)-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 713519
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ncccc2)cn2c(nnn2)cc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)c1ccc2n(c1)nnn2
• InChI: InChI=1S/C19H21N7O/c27-19(15-5-7-18-21-22-23-26(18)11-15)25-10-14-4-6-17(25)13-24(9-14)12-16-3-1-2-8-20-16/h1-3,5,7-8,11,14,17H,4,6,9-10,12-13H2/t14-,17+/m0/s1
• InChIKey: JRHSZAVMYAGNCJ-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyridin-2-ylmethyl)-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(pyridin-2-ylmethyl)-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 6-{[(1S*,5R*)-3-(2-pyridinylmethyl)-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): -0.28929985
• LogD (pH = 7.4): 0.9914048
• Log P: 1.1064034
• 摩尔折射率: 112.8276 cm^3
• 极化性: 37.87971 Å^3
• 极化表面积: 79.52 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: 6
• 质子供体: 0
• Log P: -0.77
• LOG S: -1.2
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 3