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

• ChemBase编号: 515247
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3nc(COC)ccc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: COCc1cccc(n1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H22N4O3S/c1-26-10-14-3-2-4-17(21-14)19(25)22-7-13-5-6-16(9-22)23(18(13)24)8-15-11-27-12-20-15/h2-4,11-13,16H,5-10H2,1H3/t13-,16+/m0/s1
• InChIKey: DAKNZEPKGHGEHJ-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[6-(methoxymethyl)pyridine-2-carbonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[6-(methoxymethyl)pyridine-2-carbonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[6-(methoxymethyl)pyridin-2-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.61892796
• LogD (pH = 7.4): 0.6190705
• Log P: 0.6190723
• 摩尔折射率: 100.2893 cm^3
• 极化性: 38.56631 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: -1.07
• LOG S: -2.41
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5