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

• ChemBase编号: 659510
• 分子式: C21H27N3S
• 平均质量: 353.52418
• 单一同位素质量: 353.19256888
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCSc1ccccc1)Cc1ncccc1
• Canonical SMILES: c1ccc(cc1)SCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C21H27N3S/c1-2-7-21(8-3-1)25-13-12-24-15-18-9-10-20(24)17-23(14-18)16-19-6-4-5-11-22-19/h1-8,11,18,20H,9-10,12-17H2/t18-,20+/m0/s1
• InChIKey: YRPUGILIYGWHKF-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[2-(phenylsulfanyl)ethyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[2-(phenylsulfanyl)ethyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[2-(phenylthio)ethyl]-3-(2-pyridinylmethyl)-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): 0.14347804
• LogD (pH = 7.4): 1.7847935
• Log P: 3.3659003
• 摩尔折射率: 106.8442 cm^3
• 极化性: 42.126366 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: 3.08
• LOG S: -2.1
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6