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

• ChemBase编号: 597308
• 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)CCn3ncc(c3)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Cc1cnn(c1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H23N5O2S/c1-13-6-20-22(7-13)5-4-17(24)21-8-14-2-3-16(10-21)23(18(14)25)9-15-11-26-12-19-15/h6-7,11-12,14,16H,2-5,8-10H2,1H3/t14-,16+/m0/s1
• InChIKey: FMCFIYRZSQQDPS-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(4-methyl-1H-pyrazol-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-(4-methylpyrazol-1-yl)propanoyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(4-methyl-1H-pyrazol-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): 0.49207374
• LogD (pH = 7.4): 0.49233702
• Log P: 0.49234036
• 摩尔折射率: 109.2457 cm^3
• 极化性: 37.553226 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: 0.08
• LOG S: -3.3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5