(1S,5R)-6-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 433155
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: N1(C(=O)c2c(nc(nc2)C2CC2)C)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C20H25N5OS/c1-13-18(6-21-19(23-13)15-3-4-15)20(26)25-8-14-2-5-17(25)10-24(7-14)9-16-11-27-12-22-16/h6,11-12,14-15,17H,2-5,7-10H2,1H3/t14-,17+/m0/s1
• InChIKey: XZVBHJGMALSLOS-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-cyclopropyl-4-methylpyrimidin-5-yl)carbonyl]-3-(1,3-thiazol-4-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): 0.44925103
• LogD (pH = 7.4): 1.4937968
• Log P: 1.553708
• 摩尔折射率: 105.3795 cm^3
• 极化性: 40.05064 Å^3
• 极化表面积: 62.22 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: -0.05
• LOG S: -3.26
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4