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

• ChemBase编号: 743576
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: N1(C(=O)c2c(nc(nc2)C)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C20H25N5O/c1-14-19(9-22-15(2)23-14)20(26)25-11-16-6-7-18(13-25)24(10-16)12-17-5-3-4-8-21-17/h3-5,8-9,16,18H,6-7,10-13H2,1-2H3/t16-,18-/m1/s1
• InChIKey: KNYSPQKUYUSYSH-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(2,4-dimethylpyrimidine-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(2,4-dimethylpyrimidine-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(2,4-dimethyl-5-pyrimidinyl)carbonyl]-6-(2-pyridinylmethyl)-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): -0.28820577
• LogD (pH = 7.4): 0.9488947
• Log P: 1.0504313
• 摩尔折射率: 100.615 cm^3
• 极化性: 38.399258 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: -0.13
• LOG S: -1.66
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3