(1S,5R)-3-(1-ethylpiperidine-4-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 865099
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)C3CCN(CC3)CC)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: CCN1CCC(CC1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H28N4O2S/c1-2-21-7-5-14(6-8-21)18(24)22-9-15-3-4-17(11-22)23(19(15)25)10-16-12-26-13-20-16/h12-15,17H,2-11H2,1H3/t15-,17+/m0/s1
• InChIKey: HBRMCKITTDCZLX-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1-ethylpiperidine-4-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1-ethylpiperidine-4-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-ethylpiperidin-4-yl)carbonyl]-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): -2.7443
• LogD (pH = 7.4): -1.1766944
• Log P: 0.48290512
• 摩尔折射率: 101.5777 cm^3
• 极化性: 39.35584 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.36
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4