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

• ChemBase编号: 464344
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccccc2)c(ncs1)C
• Canonical SMILES: Cc1ncsc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C19H23N3OS/c1-14-18(24-13-20-14)19(23)22-11-16-7-8-17(22)12-21(10-16)9-15-5-3-2-4-6-15/h2-6,13,16-17H,7-12H2,1H3/t16-,17+/m0/s1
• InChIKey: BQJSTBSMGBLPKO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-(4-methyl-1,3-thiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-(4-methyl-1,3-thiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzyl-6-[(4-methyl-1,3-thiazol-5-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): -0.16712742
• LogD (pH = 7.4): 1.6006988
• Log P: 2.3355196
• 摩尔折射率: 96.9979 cm^3
• 极化性: 37.104275 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.81
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3