2-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-ylmethyl]-1H-1,3-benzodiazole

• ChemBase编号: 841912
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: n1c([nH]c2c1cccc2)CN1C[C@@H]2CN[C@H](C1)CC2
• Canonical SMILES: c1ccc2c(c1)[nH]c(n2)CN1C[C@H]2CC[C@@H](C1)NC2
• InChI: InChI=1S/C15H20N4/c1-2-4-14-13(3-1)17-15(18-14)10-19-8-11-5-6-12(9-19)16-7-11/h1-4,11-12,16H,5-10H2,(H,17,18)/t11-,12-/m0/s1
• InChIKey: XRENVSGRFMWSOU-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-ylmethyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-ylmethyl]-1H-1,3-benzodiazole
• 别名: 2-[(1S*,5S*)-3,6-diazabicyclo[3.2.2]non-3-ylmethyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.493645
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1337676
• LogD (pH = 7.4): -1.1839701
• Log P: 1.1625327
• 摩尔折射率: 75.415 cm^3
• 极化性: 31.019987 Å^3
• 极化表面积: 43.95 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: 3
• 质子供体: 2
• Log P: 2.17
• LOG S: -1.92
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 2