(1S,5R)-3-(3-methylthiophene-2-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 696114
• 分子式: C17H19N3O2S2
• 平均质量: 361.48166
• 单一同位素质量: 361.09186886
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(ccs3)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)C(=O)c1sccc1C
• InChI: InChI=1S/C17H19N3O2S2/c1-11-4-5-24-15(11)17(22)19-6-12-2-3-14(8-19)20(16(12)21)7-13-9-23-10-18-13/h4-5,9-10,12,14H,2-3,6-8H2,1H3/t12-,14+/m0/s1
• InChIKey: RYITWZHGUJYMPG-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-methylthiophene-2-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(3-methylthiophene-2-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3-methyl-2-thienyl)carbonyl]-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): 1.9198049
• LogD (pH = 7.4): 1.9199468
• Log P: 1.9199486
• 摩尔折射率: 93.7044 cm^3
• 极化性: 35.52574 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.56
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3