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

• ChemBase编号: 653793
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc2c(occ2)cc1)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C20H21N3O2S/c24-20-16-2-3-18(23(20)10-17-12-26-13-21-17)11-22(9-16)8-14-1-4-19-15(7-14)5-6-25-19/h1,4-7,12-13,16,18H,2-3,8-11H2/t16-,18+/m0/s1
• InChIKey: FOLOYDUZASAPAJ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1-benzofuran-5-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1-benzofuran-5-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(1-benzofuran-5-ylmethyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.032765288
• LogD (pH = 7.4): 1.7094659
• Log P: 2.2961736
• 摩尔折射率: 100.2853 cm^3
• 极化性: 39.91517 Å^3
• 极化表面积: 49.58 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: 1.95
• LOG S: -3.54
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4