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

• ChemBase编号: 667286
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(ncc3)NC)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H21N5O2S/c1-19-16-6-12(4-5-20-16)17(24)22-7-13-2-3-15(9-22)23(18(13)25)8-14-10-26-11-21-14/h4-6,10-11,13,15H,2-3,7-9H2,1H3,(H,19,20)/t13-,15+/m0/s1
• InChIKey: DOXQIFOCITXPBD-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(methylamino)pyridine-4-carbonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(methylamino)pyridine-4-carbonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[2-(methylamino)isonicotinoyl]-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): 0.254577
• LogD (pH = 7.4): 0.3419641
• Log P: 0.343209
• 摩尔折射率: 100.1237 cm^3
• 极化性: 37.16387 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.8
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4