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

• ChemBase编号: 501121
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: N1(C(=O)c2oc(cc2)c2cc(OC)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(o1)c1cccc(c1)OC
• InChI: InChI=1S/C22H28N2O4/c1-26-11-10-23-13-16-6-7-18(23)15-24(14-16)22(25)21-9-8-20(28-21)17-4-3-5-19(12-17)27-2/h3-5,8-9,12,16,18H,6-7,10-11,13-15H2,1-2H3/t16-,18-/m1/s1
• InChIKey: NDXCDMRJMCXWLB-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxyethyl)-3-[5-(3-methoxyphenyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2-methoxyethyl)-3-[5-(3-methoxyphenyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-[5-(3-methoxyphenyl)-2-furoyl]-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): -0.2808325
• LogD (pH = 7.4): 1.4728965
• Log P: 2.1112704
• 摩尔折射率: 107.7126 cm^3
• 极化性: 42.677956 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: 2.53
• LOG S: -4.16
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 6