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

• ChemBase编号: 507839
• 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)c3cnc(nc3)CC)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C20H23N5O2/c1-2-18-22-9-15(10-23-18)19(26)24-11-14-6-7-17(13-24)25(20(14)27)12-16-5-3-4-8-21-16/h3-5,8-10,14,17H,2,6-7,11-13H2,1H3/t14-,17+/m0/s1
• InChIKey: UHDPIUURKYJSBB-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-ethylpyrimidine-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-ethylpyrimidine-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-ethyl-5-pyrimidinyl)carbonyl]-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: 0
• LogD (pH = 5.5): 0.85632205
• LogD (pH = 7.4): 0.8738812
• Log P: 0.87411004
• 摩尔折射率: 100.3236 cm^3
• 极化性: 38.180447 Å^3
• 极化表面积: 79.29 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: 5
• 质子供体: 0
• Log P: -0.84
• LOG S: -1.16
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4