(1S,5R)-1,3,3-trimethyl-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-6-azabicyclo[3.2.1]octane

• ChemBase编号: 500478
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: N1(C(=O)c2cc3n(nnn3)cc2)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C16H21N5O/c1-15(2)7-12-8-16(3,9-15)10-20(12)14(22)11-4-5-21-13(6-11)17-18-19-21/h4-6,12H,7-10H2,1-3H3/t12-,16-/m1/s1
• InChIKey: MVVIESYNKWQQEW-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-1,3,3-trimethyl-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-1,3,3-trimethyl-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-6-azabicyclo[3.2.1]octane
• 别名: 7-{[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]carbonyl}tetrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3121338
• LogD (pH = 7.4): 2.3121338
• Log P: 2.3121338
• 摩尔折射率: 95.5976 cm^3
• 极化性: 31.346216 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.63
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 1