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

• ChemBase编号: 460417
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: N1(C(=O)c2cnc(C#N)cc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C18H19N5OS/c19-5-15-3-2-14(6-20-15)18(24)23-8-13-1-4-17(23)10-22(7-13)9-16-11-25-12-21-16/h2-3,6,11-13,17H,1,4,7-10H2/t13-,17+/m0/s1
• InChIKey: XSZOWRJARWEQKN-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.21814393
• LogD (pH = 7.4): 1.1351497
• Log P: 1.1774559
• 摩尔折射率: 95.2928 cm^3
• 极化性: 36.2973 Å^3
• 极化表面积: 73.12 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: 5
• 质子供体: 0
• Log P: -0.31
• LOG S: -3.09
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 3