(1S,5R)-3-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 702838
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCn3c(ncc3)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)CCn1ccnc1C
• InChI: InChI=1S/C18H23N5O2S/c1-13-19-5-7-21(13)6-4-17(24)22-8-14-2-3-16(10-22)23(18(14)25)9-15-11-26-12-20-15/h5,7,11-12,14,16H,2-4,6,8-10H2,1H3/t14-,16+/m0/s1
• InChIKey: QXFDIXPBHFSFKG-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(2-methylimidazol-1-yl)propanoyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2332839
• LogD (pH = 7.4): -0.46438646
• Log P: -0.22067031
• 摩尔折射率: 97.5933 cm^3
• 极化性: 37.558975 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: -0.67
• LOG S: -2.66
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5