1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 348957
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: N1(C(=O)Cn2nnnc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)Cn1cnnn1
• InChI: InChI=1S/C14H22N6O/c21-14(9-20-10-15-16-17-20)19-7-12-3-4-13(8-19)18(6-12)5-11-1-2-11/h10-13H,1-9H2/t12-,13-/m1/s1
• InChIKey: LBQALQWXAWYAHC-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-(1H-tetrazol-1-ylacetyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.600106
• LogD (pH = 7.4): -2.0824285
• Log P: -0.33111247
• 摩尔折射率: 91.0483 cm^3
• 极化性: 29.922886 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.65
• LOG S: -1.87
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4