(1R,5R)-6-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 398490
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(Cc3n(ccn3)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nccn1C
• InChI: InChI=1S/C18H23N5O/c1-21-9-8-20-17(21)13-22-10-14-2-3-16(22)12-23(11-14)18(24)15-4-6-19-7-5-15/h4-9,14,16H,2-3,10-13H2,1H3/t14-,16-/m1/s1
• InChIKey: WNVVGUMYPRXFSC-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-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(1-methylimidazol-2-yl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-isonicotinoyl-6-[(1-methyl-1H-imidazol-2-yl)methyl]-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): -0.71966684
• LogD (pH = 7.4): 0.30023852
• Log P: 0.37361714
• 摩尔折射率: 92.4355 cm^3
• 极化性: 35.23428 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: -0.15
• LOG S: -2.75
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3