(1S,5R)-6-(2-methoxypyridine-4-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 649516
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)c2cc(ncc2)OC)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C19H27N3O3/c1-24-18-10-15(4-7-20-18)19(23)22-12-14-2-3-17(22)13-21(11-14)16-5-8-25-9-6-16/h4,7,10,14,16-17H,2-3,5-6,8-9,11-13H2,1H3/t14-,17+/m0/s1
• InChIKey: UVCAGGSLVRZXFI-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxypyridine-4-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-methoxypyridine-4-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-methoxyisonicotinoyl)-3-(tetrahydro-2H-pyran-4-yl)-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): -2.3511045
• LogD (pH = 7.4): -0.7761026
• Log P: 0.8687439
• 摩尔折射率: 95.8966 cm^3
• 极化性: 36.93005 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.26
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 3