(1S,5R)-6-benzyl-3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 619495
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3c(ncs3)C)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C21H25N3O2S/c1-15-19(27-14-22-15)9-10-20(25)23-12-17-7-8-18(13-23)24(21(17)26)11-16-5-3-2-4-6-16/h2-6,14,17-18H,7-13H2,1H3/t17-,18+/m0/s1
• InChIKey: AFIBBYUAWAJFAG-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.100384
• LogD (pH = 7.4): 2.1007133
• Log P: 2.1007175
• 摩尔折射率: 105.4775 cm^3
• 极化性: 40.679016 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.75
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5