(1S,5R)-6-[(5-propylfuran-2-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 526964
• 分子式: C19H27N3OS
• 平均质量: 345.50218
• 单一同位素质量: 345.1874835
• SMILES: N1([C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)Cc1oc(cc1)CCC
• Canonical SMILES: CCCc1ccc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C19H27N3OS/c1-2-3-18-6-7-19(23-18)12-22-9-15-4-5-17(22)11-21(8-15)10-16-13-24-14-20-16/h6-7,13-15,17H,2-5,8-12H2,1H3/t15-,17+/m0/s1
• InChIKey: FBYVRSANDQCHPL-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(5-propylfuran-2-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(5-propylfuran-2-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-propyl-2-furyl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.82
• 极化表面积: 32.51 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.13076133
• LogD (pH = 7.4): 1.8903091
• Log P: 3.0234852
• 摩尔折射率: 98.4366 cm^3
• 极化性: 38.171413 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 6