(1S,5R)-6-(2-methoxyethyl)-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 816602
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: c1(ncc(s1)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC)N1CCCC1
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C18H28N4O2S/c1-24-9-8-22-15-5-4-14(17(22)23)11-20(12-15)13-16-10-19-18(25-16)21-6-2-3-7-21/h10,14-15H,2-9,11-13H2,1H3/t14-,15+/m0/s1
• InChIKey: SJKXOYCURAYKOT-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-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): -1.0926243
• LogD (pH = 7.4): 0.6797045
• Log P: 1.6146604
• 摩尔折射率: 99.6243 cm^3
• 极化性: 38.132168 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.11
• LOG S: -3.26
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6