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

• ChemBase编号: 466675
• 分子式: C17H18F2N4OS
• 平均质量: 364.4128264
• 单一同位素质量: 364.11693866
• SMILES: N1(C(=O)c2ncc(cc2F)F)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C17H18F2N4OS/c18-12-3-15(19)16(20-4-12)17(24)23-6-11-1-2-14(23)8-22(5-11)7-13-9-25-10-21-13/h3-4,9-11,14H,1-2,5-8H2/t11-,14+/m0/s1
• InChIKey: SZCCWXKSVFSMRO-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3,5-difluoropyridine-2-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3,5-difluoropyridine-2-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3,5-difluoropyridin-2-yl)carbonyl]-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): 0.591977
• LogD (pH = 7.4): 1.5583129
• Log P: 1.6067635
• 摩尔折射率: 90.004 cm^3
• 极化性: 33.929897 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.16
• LOG S: -3.03
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3