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

• ChemBase编号: 651713
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(ncc3)NC)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C20H23N5O2/c1-21-18-10-14(7-9-23-18)19(26)24-11-15-5-6-17(13-24)25(20(15)27)12-16-4-2-3-8-22-16/h2-4,7-10,15,17H,5-6,11-13H2,1H3,(H,21,23)/t15-,17+/m0/s1
• InChIKey: FYGHLTLTPMPKFV-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(methylamino)pyridine-4-carbonyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(methylamino)pyridine-4-carbonyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[2-(methylamino)isonicotinoyl]-6-(2-pyridinylmethyl)-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): 0.36058268
• LogD (pH = 7.4): 0.46527332
• Log P: 0.4667438
• 摩尔折射率: 102.7584 cm^3
• 极化性: 38.437412 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: -0.21
• LOG S: -1.7
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4