(1S,5R)-6-{[4-(methylsulfanyl)phenyl]methyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 822044
• 分子式: C19H25N3S2
• 平均质量: 359.5519
• 单一同位素质量: 359.14898982
• SMILES: N1([C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C19H25N3S2/c1-23-19-6-3-15(4-7-19)9-22-10-16-2-5-18(22)12-21(8-16)11-17-13-24-14-20-17/h3-4,6-7,13-14,16,18H,2,5,8-12H2,1H3/t16-,18+/m0/s1
• InChIKey: SJJGDPQUHURYPK-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[4-(methylsulfanyl)phenyl]methyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[4-(methylsulfanyl)phenyl]methyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[4-(methylthio)benzyl]-3-(1,3-thiazol-4-ylmethyl)-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): 0.6816006
• LogD (pH = 7.4): 2.650593
• Log P: 3.4248033
• 摩尔折射率: 104.5299 cm^3
• 极化性: 40.74963 Å^3
• 极化表面积: 19.37 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: 2.28
• LOG S: -2.76
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5