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

• ChemBase编号: 694680
• 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)c3cc(ncc3)CC)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: CCc1nccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H22N4O2S/c1-2-15-7-13(5-6-20-15)18(24)22-8-14-3-4-17(10-22)23(19(14)25)9-16-11-26-12-21-16/h5-7,11-12,14,17H,2-4,8-10H2,1H3/t14-,17+/m0/s1
• InChIKey: ZGHVEIOFGSKQBK-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-ethylpyridine-4-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-ethylpyridine-4-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-ethylisonicotinoyl)-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): 1.0977067
• LogD (pH = 7.4): 1.1077497
• Log P: 1.1078794
• 摩尔折射率: 98.8348 cm^3
• 极化性: 37.764297 Å^3
• 极化表面积: 66.4 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: -0.2
• LOG S: -3.04
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4