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

• ChemBase编号: 338493
• 分子式: C16H20ClN3S2
• 平均质量: 353.9331
• 单一同位素质量: 353.07871734
• SMILES: N1([C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)Cc1sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C16H20ClN3S2/c17-16-4-3-15(22-16)9-20-6-12-1-2-14(20)8-19(5-12)7-13-10-21-11-18-13/h3-4,10-12,14H,1-2,5-9H2/t12-,14+/m0/s1
• InChIKey: XIPFFTYXIJGIOW-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(5-chlorothiophen-2-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(5-chlorothiophen-2-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-chloro-2-thienyl)methyl]-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): 1.0411031
• LogD (pH = 7.4): 2.8071065
• Log P: 3.4795082
• 摩尔折射率: 92.6256 cm^3
• 极化性: 36.45701 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.58
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4