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

• ChemBase编号: 824403
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: N1(Cc2n(ccn2)CCC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: CCCn1ccnc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C20H29N5/c1-2-10-24-11-9-22-20(24)16-25-14-18-3-4-19(25)15-23(13-18)12-17-5-7-21-8-6-17/h5-9,11,18-19H,2-4,10,12-16H2,1H3/t18-,19+/m0/s1
• InChIKey: MLWLXGSXUNCGOM-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(1-propyl-1H-imidazol-2-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(1-propylimidazol-2-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-propyl-1H-imidazol-2-yl)methyl]-3-(4-pyridinylmethyl)-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): -1.3200924
• LogD (pH = 7.4): 0.98316157
• Log P: 1.8963518
• 摩尔折射率: 101.379 cm^3
• 极化性: 39.458347 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -0.75
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6