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

• ChemBase编号: 696820
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(Cc3n(ccn3)CCC)C[C@H](C1)CC2
• Canonical SMILES: CCCn1ccnc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C20H27N5O/c1-2-10-23-11-9-22-19(23)15-24-12-16-3-4-18(24)14-25(13-16)20(26)17-5-7-21-8-6-17/h5-9,11,16,18H,2-4,10,12-15H2,1H3/t16-,18-/m1/s1
• InChIKey: VHAUGVJZUNYXQH-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(1-propyl-1H-imidazol-2-yl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(1-propylimidazol-2-yl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-isonicotinoyl-6-[(1-propyl-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): 0.18186957
• LogD (pH = 7.4): 1.1842233
• Log P: 1.2529474
• 摩尔折射率: 101.7081 cm^3
• 极化性: 38.91449 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.55
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5