(1S,5R)-6-[2-(phenylsulfanyl)ethyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 848663
• 分子式: C19H25N3S2
• 平均质量: 359.5519
• 单一同位素质量: 359.14898982
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCSc1ccccc1)Cc1ncsc1
• Canonical SMILES: c1ccc(cc1)SCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C19H25N3S2/c1-2-4-19(5-3-1)24-9-8-22-11-16-6-7-18(22)13-21(10-16)12-17-14-23-15-20-17/h1-5,14-16,18H,6-13H2/t16-,18+/m0/s1
• InChIKey: SGFZBBBDMTUUTL-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[2-(phenylsulfanyl)ethyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[2-(phenylsulfanyl)ethyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[2-(phenylthio)ethyl]-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): 0.11522656
• LogD (pH = 7.4): 1.7841982
• Log P: 3.2423656
• 摩尔折射率: 104.2095 cm^3
• 极化性: 40.755234 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.21
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6