(1S,5R)-3-(pyridin-2-ylmethyl)-6-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 564703
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: n1nn(cn1)CCCN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: c1ccc(nc1)CN1C[C@@H]2CC[C@H](C1)N(C2)CCCn1cnnn1
• InChI: InChI=1S/C17H25N7/c1-2-7-18-16(4-1)12-22-10-15-5-6-17(13-22)23(11-15)8-3-9-24-14-19-20-21-24/h1-2,4,7,14-15,17H,3,5-6,8-13H2/t15-,17+/m0/s1
• InChIKey: SCFUIBUPBBOYDV-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyridin-2-ylmethyl)-6-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(pyridin-2-ylmethyl)-6-[3-(1,2,3,4-tetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(pyridin-2-ylmethyl)-6-[3-(1H-tetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.9388413
• LogD (pH = 7.4): -1.4907954
• Log P: 0.43679428
• 摩尔折射率: 106.2241 cm^3
• 极化性: 35.85912 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.31
• LOG S: -0.85
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6