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

• ChemBase编号: 517777
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C(=O)CCCCCOC)C[C@H](C1)CC2
• Canonical SMILES: COCCCCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C20H29N3O3/c1-26-11-4-2-3-7-19(24)23-14-16-8-9-18(23)15-22(13-16)20(25)17-6-5-10-21-12-17/h5-6,10,12,16,18H,2-4,7-9,11,13-15H2,1H3/t16-,18+/m0/s1
• InChIKey: CACLYQWQWHAVLN-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]hexan-1-one
• IUPAC传统名: 6-methoxy-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]hexan-1-one
• 别名: (1S*,5R*)-6-(6-methoxyhexanoyl)-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9334164
• LogD (pH = 7.4): 0.938293
• Log P: 0.9383556
• 摩尔折射率: 100.0254 cm^3
• 极化性: 38.503258 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 0.13
• LOG S: -3.24
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7