(1R,5R)-3-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 740525
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: N1(C(=O)c2oc(cc2)CSC)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(o1)CSC
• InChI: InChI=1S/C17H26N2O2S/c1-3-8-18-9-13-4-5-14(18)11-19(10-13)17(20)16-7-6-15(21-16)12-22-2/h6-7,13-14H,3-5,8-12H2,1-2H3/t13-,14-/m1/s1
• InChIKey: LPTPXDMLTDEWQB-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-{5-[(methylthio)methyl]-2-furoyl}-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): -0.65744054
• LogD (pH = 7.4): 1.0832081
• Log P: 2.2631435
• 摩尔折射率: 91.9918 cm^3
• 极化性: 35.26079 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.7
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5