(1R,6S)-3-[5-(methoxymethyl)furan-2-carbonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 720617
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: N1(C(=O)c2oc(cc2)COC)C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CC[C@H]2N([C@@H](C1)CC2)C
• InChI: InChI=1S/C15H22N2O3/c1-16-11-3-4-12(16)9-17(8-7-11)15(18)14-6-5-13(20-14)10-19-2/h5-6,11-12H,3-4,7-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: AFXYILKFSWINPI-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-3-[5-(methoxymethyl)furan-2-carbonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-3-[5-(methoxymethyl)furan-2-carbonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-3-[5-(methoxymethyl)-2-furoyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2225957
• LogD (pH = 7.4): -0.45646954
• Log P: 0.55967367
• 摩尔折射率: 76.5622 cm^3
• 极化性: 29.227888 Å^3
• 极化表面积: 45.92 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: 0.85
• LOG S: -1.96
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3