(1S,5R)-6-(dimethyl-1,3-thiazole-5-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 499902
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2cnccc2)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C19H24N4OS/c1-13-18(25-14(2)21-13)19(24)23-11-16-5-6-17(23)12-22(10-16)9-15-4-3-7-20-8-15/h3-4,7-8,16-17H,5-6,9-12H2,1-2H3/t16-,17+/m0/s1
• InChIKey: IYHMWWIWRSWLFI-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(dimethyl-1,3-thiazole-5-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(dimethyl-1,3-thiazole-5-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-(3-pyridinylmethyl)-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): -0.76306266
• LogD (pH = 7.4): 0.8796911
• Log P: 1.2409117
• 摩尔折射率: 99.2817 cm^3
• 极化性: 37.973736 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: 0.48
• LOG S: -0.91
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3