(1R,5R)-6-(2-methoxyethyl)-3-(5-phenoxyfuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 709621
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(C(=O)c2oc(cc2)Oc2ccccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C21H26N2O4/c1-25-12-11-22-13-16-7-8-17(22)15-23(14-16)21(24)19-9-10-20(27-19)26-18-5-3-2-4-6-18/h2-6,9-10,16-17H,7-8,11-15H2,1H3/t16-,17-/m1/s1
• InChIKey: BYXNEAGZMJXVIF-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxyethyl)-3-(5-phenoxyfuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2-methoxyethyl)-3-(5-phenoxyfuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-(5-phenoxy-2-furoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.08297645
• LogD (pH = 7.4): 1.6677489
• Log P: 2.2912934
• 摩尔折射率: 101.7298 cm^3
• 极化性: 39.549725 Å^3
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.59
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 6