3-(1H-1,2,3,4-tetrazol-1-yl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 550404
• 分子式: C15H21N7OS
• 平均质量: 347.43854
• 单一同位素质量: 347.15282933
• SMILES: N1(C(=O)CCn2nnnc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)CCn1cnnn1
• InChI: InChI=1S/C15H21N7OS/c23-15(3-4-21-10-17-18-19-21)22-6-12-1-2-14(22)8-20(5-12)7-13-9-24-11-16-13/h9-12,14H,1-8H2/t12-,14+/m0/s1
• InChIKey: BPQQCYHMCJVUFS-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3,4-tetrazol-1-yl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(1,2,3,4-tetrazol-1-yl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(1H-tetrazol-1-yl)propanoyl]-3-(1,3-thiazol-4-ylmethyl)-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): -1.789553
• LogD (pH = 7.4): -0.5209526
• Log P: -0.40993923
• 摩尔折射率: 103.1045 cm^3
• 极化性: 34.3829 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.37
• LOG S: -2.73
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5