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

• ChemBase编号: 841361
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cnc(cc3)N)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C17H19N5O2S/c18-15-4-2-11(5-19-15)16(23)21-6-12-1-3-14(8-21)22(17(12)24)7-13-9-25-10-20-13/h2,4-5,9-10,12,14H,1,3,6-8H2,(H2,18,19)/t12-,14+/m0/s1
• InChIKey: MYVLDMUTMJGETH-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(6-aminopyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(6-aminopyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(6-amino-3-pyridinyl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14329566
• LogD (pH = 7.4): 0.03856447
• Log P: 0.041504927
• 摩尔折射率: 94.6303 cm^3
• 极化性: 35.333935 Å^3
• 极化表面积: 92.42 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: 4
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.54
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 3