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

• ChemBase编号: 748216
• 分子式: C16H22ClN5S
• 平均质量: 351.89738
• 单一同位素质量: 351.12844441
• SMILES: N1([C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)CCn1ncc(c1)Cl
• Canonical SMILES: Clc1cnn(c1)CCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C16H22ClN5S/c17-14-5-19-22(8-14)4-3-21-7-13-1-2-16(21)10-20(6-13)9-15-11-23-12-18-15/h5,8,11-13,16H,1-4,6-7,9-10H2/t13-,16+/m0/s1
• InChIKey: MQCSBRFAMRGHCZ-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[2-(4-chloropyrazol-1-yl)ethyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[2-(4-chloro-1H-pyrazol-1-yl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.91356933
• LogD (pH = 7.4): 1.0661563
• Log P: 1.9057386
• 摩尔折射率: 104.9556 cm^3
• 极化性: 36.355236 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.05
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5