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

• ChemBase编号: 729958
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3ccccc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)CCc1ccccc1
• InChI: InChI=1S/C20H23N3O2S/c24-19(9-6-15-4-2-1-3-5-15)22-10-16-7-8-18(12-22)23(20(16)25)11-17-13-26-14-21-17/h1-5,13-14,16,18H,6-12H2/t16-,18+/m0/s1
• InChIKey: XSMXQOJZDHWVFN-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-phenylpropanoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(3-phenylpropanoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3-phenylpropanoyl)-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): 1.918236
• LogD (pH = 7.4): 1.918378
• Log P: 1.9183798
• 摩尔折射率: 100.4257 cm^3
• 极化性: 38.924225 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.25
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5