(1S,5R)-6-(5-methoxyfuran-2-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 448798
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)c2oc(cc2)OC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: COc1ccc(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C19H23N3O3/c1-24-18-8-7-17(25-18)19(23)22-11-14-5-6-16(22)13-21(10-14)12-15-4-2-3-9-20-15/h2-4,7-9,14,16H,5-6,10-13H2,1H3/t14-,16+/m0/s1
• InChIKey: CWICOJAIIUFSPQ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-methoxyfuran-2-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-methoxyfuran-2-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(5-methoxy-2-furoyl)-3-(2-pyridinylmethyl)-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): -0.1540801
• LogD (pH = 7.4): 1.1468425
• Log P: 1.2685829
• 摩尔折射率: 92.8422 cm^3
• 极化性: 36.063126 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.82
• LOG S: -1.94
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4