(1S,5R)-1,3,3-trimethyl-6-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-6-azabicyclo[3.2.1]octane

• ChemBase编号: 404635
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C18H23N5O/c1-17(2)8-12-9-18(3,10-17)11-23(12)16(24)14-7-5-4-6-13(14)15-19-21-22-20-15/h4-7,12H,8-11H2,1-3H3,(H,19,20,21,22)/t12-,18-/m1/s1
• InChIKey: MUZCNOKKXBASPR-KZULUSFZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-1,3,3-trimethyl-6-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-1,3,3-trimethyl-6-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-6-azabicyclo[3.2.1]octane
• 别名: (1S*,5R*)-1,3,3-trimethyl-6-[2-(1H-tetrazol-5-yl)benzoyl]-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• Acid pKa: 4.133182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5735253
• LogD (pH = 7.4): 1.1605335
• Log P: 2.7630072
• 摩尔折射率: 104.867 cm^3
• 极化性: 35.45923 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.49
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2