6-[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]hexan-1-ol

• ChemBase编号: 511737
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C[C@H](C1)CC2)CCCCCCO
• Canonical SMILES: OCCCCCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C19H29N3O2/c23-12-6-2-1-5-11-21-13-16-8-9-17(21)15-22(14-16)19(24)18-7-3-4-10-20-18/h3-4,7,10,16-17,23H,1-2,5-6,8-9,11-15H2/t16-,17-/m1/s1
• InChIKey: ZAFLRWMTZGEZFR-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]hexan-1-ol
• IUPAC传统名: 6-[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]hexan-1-ol
• 别名: 6-[(1R*,5R*)-3-(2-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): -1.4864037
• LogD (pH = 7.4): 0.16991693
• Log P: 1.6329796
• 摩尔折射率: 95.2767 cm^3
• 极化性: 36.896427 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: 0.91
• LOG S: -2.39
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7