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

• ChemBase编号: 408840
• 分子式: C16H26N2O
• 平均质量: 262.39044
• 单一同位素质量: 262.20451346
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCC)Cc1oc(cc1)C
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(o1)C
• InChI: InChI=1S/C16H26N2O/c1-3-8-18-10-14-5-6-15(18)11-17(9-14)12-16-7-4-13(2)19-16/h4,7,14-15H,3,5-6,8-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: SBRJUWLYOYBJNA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-methylfuran-2-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(5-methylfuran-2-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(5-methyl-2-furyl)methyl]-6-propyl-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): -1.8927466
• LogD (pH = 7.4): 0.49453378
• Log P: 2.4709866
• 摩尔折射率: 79.2854 cm^3
• 极化性: 30.814976 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