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

• ChemBase编号: 684535
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3ccncc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)CCc1ccncc1
• InChI: InChI=1S/C19H22N4O2S/c24-18(4-1-14-5-7-20-8-6-14)22-9-15-2-3-17(11-22)23(19(15)25)10-16-12-26-13-21-16/h5-8,12-13,15,17H,1-4,9-11H2/t15-,17+/m0/s1
• InChIKey: DAVOSMSDOLAEDA-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(pyridin-4-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-(pyridin-4-yl)propanoyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3-pyridin-4-ylpropanoyl)-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): 0.583998
• LogD (pH = 7.4): 0.6989646
• Log P: 0.7007074
• 摩尔折射率: 98.2688 cm^3
• 极化性: 38.0472 Å^3
• 极化表面积: 66.4 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: 0.1
• LOG S: -2.0
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5