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

• ChemBase编号: 416835
• 分子式: C17H21N3OS2
• 平均质量: 347.49814
• 单一同位素质量: 347.11260431
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1sc(cc1)C)Cc1ncsc1
• Canonical SMILES: Cc1ccc(s1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C17H21N3OS2/c1-12-2-5-16(23-12)9-19-6-13-3-4-15(8-19)20(17(13)21)7-14-10-22-11-18-14/h2,5,10-11,13,15H,3-4,6-9H2,1H3/t13-,15+/m0/s1
• InChIKey: URWPJSKQFOMUPP-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-methylthiophen-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(5-methylthiophen-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-methyl-2-thienyl)methyl]-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): -0.024349784
• LogD (pH = 7.4): 1.7473247
• Log P: 2.6957922
• 摩尔折射率: 93.3904 cm^3
• 极化性: 35.981632 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.13
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4