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

• ChemBase编号: 452514
• 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)CCc3ncccc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)CCc1ccccn1
• InChI: InChI=1S/C19H22N4O2S/c24-18(7-5-15-3-1-2-8-20-15)22-9-14-4-6-17(11-22)23(19(14)25)10-16-12-26-13-21-16/h1-3,8,12-14,17H,4-7,9-11H2/t14-,17+/m0/s1
• InChIKey: RVEDEOAFRPQOOE-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(pyridin-2-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-2-yl)propanoyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(2-pyridinyl)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): 0.5283202
• LogD (pH = 7.4): 0.5740064
• Log P: 0.57462335
• 摩尔折射率: 97.845 cm^3
• 极化性: 38.047813 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