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

• ChemBase编号: 408595
• 分子式: C22H27N3O2S
• 平均质量: 397.53368
• 单一同位素质量: 397.18239812
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCCCc3ccccc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)CCCCc1ccccc1
• InChI: InChI=1S/C22H27N3O2S/c26-21(9-5-4-8-17-6-2-1-3-7-17)24-12-18-10-11-20(14-24)25(22(18)27)13-19-15-28-16-23-19/h1-3,6-7,15-16,18,20H,4-5,8-14H2/t18-,20+/m0/s1
• InChIKey: ROWCFCCUZAHFFU-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-phenylpentanoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-phenylpentanoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(5-phenylpentanoyl)-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): 2.807373
• LogD (pH = 7.4): 2.8075154
• Log P: 2.807517
• 摩尔折射率: 109.6277 cm^3
• 极化性: 42.52578 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.19
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7