(1R,5R)-6-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 849013
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(Cc3n(ccn3)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1cccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nccn1C
• InChI: InChI=1S/C18H23N5O/c1-21-8-7-20-17(21)13-22-10-14-4-5-16(22)12-23(11-14)18(24)15-3-2-6-19-9-15/h2-3,6-9,14,16H,4-5,10-13H2,1H3/t14-,16-/m1/s1
• InChIKey: RYNRJHYPYSNDDY-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(1-methylimidazol-2-yl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7036092
• LogD (pH = 7.4): 0.30307838
• Log P: 0.37361714
• 摩尔折射率: 92.4355 cm^3
• 极化性: 35.23491 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: -0.06
• LOG S: -2.83
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3