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

• ChemBase编号: 663066
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOc1cc(c(cc1)C)C)Cc1ncsc1
• Canonical SMILES: Cc1ccc(cc1C)OCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C21H29N3OS/c1-16-3-6-21(9-17(16)2)25-8-7-24-11-18-4-5-20(24)13-23(10-18)12-19-14-26-15-22-19/h3,6,9,14-15,18,20H,4-5,7-8,10-13H2,1-2H3/t18-,20+/m0/s1
• InChIKey: CBHZYOKMGNDCEY-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[2-(3,4-dimethylphenoxy)ethyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[2-(3,4-dimethylphenoxy)ethyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[2-(3,4-dimethylphenoxy)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): 0.644818
• LogD (pH = 7.4): 2.339573
• Log P: 3.7430053
• 摩尔折射率: 107.793 cm^3
• 极化性: 41.911148 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.51
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6