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

• ChemBase编号: 609469
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: N1(Cc2n(ccn2)C)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: Cn1ccnc1CN1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C21H30N4/c1-23-13-11-22-21(23)17-25-15-19-9-10-20(25)16-24(14-19)12-5-8-18-6-3-2-4-7-18/h2-4,6-7,11,13,19-20H,5,8-10,12,14-17H2,1H3/t19-,20+/m0/s1
• InChIKey: XIIGRUGEKFJDET-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.92048955
• LogD (pH = 7.4): 0.5223199
• Log P: 2.9679239
• 摩尔折射率: 103.6193 cm^3
• 极化性: 40.30463 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.29
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6