6-[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]hexan-1-ol

• ChemBase编号: 359999
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C[C@H](C1)CC2)CCCCCCO
• Canonical SMILES: OCCCCCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C19H29N3O2/c23-11-4-2-1-3-10-21-13-16-7-8-18(21)15-22(14-16)19(24)17-6-5-9-20-12-17/h5-6,9,12,16,18,23H,1-4,7-8,10-11,13-15H2/t16-,18-/m1/s1
• InChIKey: LUZRFVYKCZEYEU-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]hexan-1-ol
• IUPAC传统名: 6-[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]hexan-1-ol
• 别名: 6-[(1R*,5R*)-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-1-hexanol

理论计算性质

JChem

• Acid pKa: 16.843943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8975769
• LogD (pH = 7.4): -0.253483
• Log P: 1.2471293
• 摩尔折射率: 95.6487 cm^3
• 极化性: 36.891457 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.15
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7