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

• ChemBase编号: 474112
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(c1c(occ1)COc1ccc(cc1)C)N1[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccoc1COc1ccc(cc1)C
• InChI: InChI=1S/C21H26N2O3/c1-15-3-7-18(8-4-15)26-14-20-19(9-10-25-20)21(24)23-12-16-5-6-17(23)13-22(2)11-16/h3-4,7-10,16-17H,5-6,11-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: AXQLPJWRUWFDLX-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-{2-[(4-methylphenoxy)methyl]-3-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): 0.301174
• LogD (pH = 7.4): 2.0710976
• Log P: 2.828914
• 摩尔折射率: 101.3092 cm^3
• 极化性: 38.70269 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.33
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4