(1S,5R)-3-cyclobutanecarbonyl-6-(2-methyl-1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 496325
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)C4CCC4)C[C@@H](C2)CC3)nc(sc1)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1csc(n1)C)C1CCC1
• InChI: InChI=1S/C17H23N3O2S/c1-11-18-15(10-23-11)17(22)20-8-12-5-6-14(20)9-19(7-12)16(21)13-3-2-4-13/h10,12-14H,2-9H2,1H3/t12-,14+/m0/s1
• InChIKey: ZYFLJKAJLDLHLM-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-(2-methyl-1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-(2-methyl-1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3074068
• LogD (pH = 7.4): 1.307411
• Log P: 1.3074111
• 摩尔折射率: 88.3498 cm^3
• 极化性: 33.887135 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.24
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2