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

• ChemBase编号: 504211
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)c2c(nccc2)OC)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: COc1ncccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C19H27N3O3/c1-24-18-17(3-2-8-20-18)19(23)22-12-14-4-5-16(22)13-21(11-14)15-6-9-25-10-7-15/h2-3,8,14-16H,4-7,9-13H2,1H3/t14-,16+/m0/s1
• InChIKey: GEYDKVFRLUCQDS-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxypyridine-3-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-methoxypyridine-3-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-methoxypyridin-3-yl)carbonyl]-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): -2.302844
• LogD (pH = 7.4): -0.68394804
• Log P: 0.8687439
• 摩尔折射率: 95.8966 cm^3
• 极化性: 36.93253 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: 2.78
• LOG S: -4.09
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 3