(1R,5R)-3-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 743071
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nc2n(c1)cc(cc2)Cl
• InChI: InChI=1S/C18H23ClN4O/c1-2-7-21-8-13-3-5-15(21)11-23(9-13)18(24)16-12-22-10-14(19)4-6-17(22)20-16/h4,6,10,12-13,15H,2-3,5,7-9,11H2,1H3/t13-,15-/m1/s1
• InChIKey: VWTRAKHAHNOYIU-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: 6-chloro-2-{[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

Provided by Chembridge

• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.78

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.74272096
• LogD (pH = 7.4): 0.9363941
• Log P: 2.343973
• 摩尔折射率: 96.3851 cm^3
• 极化性: 36.498566 Å^3
• 极化表面积: 40.85 Å^2