(1S,5R)-6-propyl-3-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 601982
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: N1(C(=O)c2cc3n(nnn3)cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C16H20N6O2/c1-2-6-21-13-4-3-12(16(21)24)9-20(10-13)15(23)11-5-7-22-14(8-11)17-18-19-22/h5,7-8,12-13H,2-4,6,9-10H2,1H3/t12-,13+/m0/s1
• InChIKey: MZPBUYXJPWCWID-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-propyl-3-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-propyl-3-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-propyl-3-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7379247
• LogD (pH = 7.4): 0.7379251
• Log P: 0.7379251
• 摩尔折射率: 99.8399 cm^3
• 极化性: 32.613964 Å^3
• 极化表面积: 83.7 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: -0.69
• LOG S: -2.31
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 3