(1S,5R)-3-methyl-6-[(5-propylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 486708
• 分子式: C16H26N2O
• 平均质量: 262.39044
• 单一同位素质量: 262.20451346
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C)Cc1oc(cc1)CCC
• Canonical SMILES: CCCc1ccc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C16H26N2O/c1-3-4-15-7-8-16(19-15)12-18-10-13-5-6-14(18)11-17(2)9-13/h7-8,13-14H,3-6,9-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: KRWKYVMGRSQWEH-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-[(5-propylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-[(5-propylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-[(5-propyl-2-furyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.9094275
• LogD (pH = 7.4): 0.30908257
• Log P: 2.5587473
• 摩尔折射率: 79.1378 cm^3
• 极化性: 30.814217 Å^3
• 极化表面积: 19.62 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: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.47
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 4