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

• ChemBase编号: 735914
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccncc2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)C
• InChI: InChI=1S/C19H25N5OS/c1-13-17(26-19(20-2)22-13)18(25)24-11-15-3-4-16(24)12-23(10-15)9-14-5-7-21-8-6-14/h5-8,15-16H,3-4,9-12H2,1-2H3,(H,20,22)/t15-,16+/m0/s1
• InChIKey: DMPNNYADYOZESU-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.83665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8650889
• LogD (pH = 7.4): 0.8288458
• Log P: 1.2748752
• 摩尔折射率: 104.5081 cm^3
• 极化性: 39.19507 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -1.88
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4