(1S,5R)-6-(oxane-4-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 368339
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)C2CCOCC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)C1CCOCC1
• InChI: InChI=1S/C19H27N3O2/c23-19(17-5-9-24-10-6-17)22-13-16-1-2-18(22)14-21(12-16)11-15-3-7-20-8-4-15/h3-4,7-8,16-18H,1-2,5-6,9-14H2/t16-,18+/m0/s1
• InChIKey: WXHMAXITZUOBKR-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(oxane-4-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(oxane-4-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-pyridinylmethyl)-6-(tetrahydro-2H-pyran-4-ylcarbonyl)-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): -1.6470971
• LogD (pH = 7.4): 0.110719316
• Log P: 0.762076
• 摩尔折射率: 93.3372 cm^3
• 极化性: 36.448425 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 0.58
• LOG S: -0.8
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3