(1S,5R)-6-[5-(methoxymethyl)furan-2-carbonyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 375677
• 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)COC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H28N2O4/c1-26-15-20-9-10-21(28-20)22(25)24-13-17-3-6-18(24)14-23(12-17)11-16-4-7-19(27-2)8-5-16/h4-5,7-10,17-18H,3,6,11-15H2,1-2H3/t17-,18+/m0/s1
• InChIKey: NFMQGPFYGZCOQO-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[5-(methoxymethyl)furan-2-carbonyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[5-(methoxymethyl)furan-2-carbonyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-[5-(methoxymethyl)-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): -0.28228486
• LogD (pH = 7.4): 1.4716799
• Log P: 2.1112704
• 摩尔折射率: 107.7126 cm^3
• 极化性: 41.320816 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: 2.25
• LOG S: -3.92
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 6