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

• ChemBase编号: 676096
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(OCC)ccc1)Cc1ncsc1
• Canonical SMILES: CCOc1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C20H25N3O2S/c1-2-25-19-5-3-4-15(8-19)9-22-10-16-6-7-18(12-22)23(20(16)24)11-17-13-26-14-21-17/h3-5,8,13-14,16,18H,2,6-7,9-12H2,1H3/t16-,18+/m0/s1
• InChIKey: AGAGRWMZTKOOOH-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(3-ethoxyphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(3-ethoxyphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3-ethoxybenzyl)-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): 0.06246898
• LogD (pH = 7.4): 1.7925327
• Log P: 2.336187
• 摩尔折射率: 102.656 cm^3
• 极化性: 39.906036 Å^3
• 极化表面积: 45.67 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: 1.94
• LOG S: -3.56
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6