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

• ChemBase编号: 623896
• 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)CCCn3cncc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)CCCn1ccnc1
• InChI: InChI=1S/C18H23N5O2S/c24-17(2-1-6-21-7-5-19-12-21)22-8-14-3-4-16(10-22)23(18(14)25)9-15-11-26-13-20-15/h5,7,11-14,16H,1-4,6,8-10H2/t14-,16+/m0/s1
• InChIKey: IREZYLWMFIEDHN-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[4-(1H-imidazol-1-yl)butanoyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[4-(imidazol-1-yl)butanoyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[4-(1H-imidazol-1-yl)butanoyl]-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): -0.588082
• LogD (pH = 7.4): -0.12377392
• Log P: -0.055073835
• 摩尔折射率: 97.9076 cm^3
• 极化性: 37.633377 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.54
• LOG S: -2.77
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6