(1S,5R)-6-(2,6-dimethylpyrimidine-4-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 723595
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C20H25N5O/c1-14-8-19(23-15(2)22-14)20(26)25-12-17-5-6-18(25)13-24(11-17)10-16-4-3-7-21-9-16/h3-4,7-9,17-18H,5-6,10-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: OIRBYPZLBLVTKR-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,6-dimethylpyrimidine-4-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,6-dimethylpyrimidine-4-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2,6-dimethylpyrimidin-4-yl)carbonyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0141132
• LogD (pH = 7.4): 0.7260615
• Log P: 1.2784338
• 摩尔折射率: 100.7652 cm^3
• 极化性: 38.40201 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: 0.46
• LOG S: -0.86
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3