(1S,5R)-6-({3-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 540569
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C)Cc1cc(OCCCn2cncc2)ccc1
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc(c1)OCCCn1cncc1
• InChI: InChI=1S/C21H30N4O/c1-23-13-19-6-7-20(16-23)25(15-19)14-18-4-2-5-21(12-18)26-11-3-9-24-10-8-22-17-24/h2,4-5,8,10,12,17,19-20H,3,6-7,9,11,13-16H2,1H3/t19-,20+/m0/s1
• InChIKey: IXJAEHUIUJMRSV-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-({3-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-({3-[3-(imidazol-1-yl)propoxy]phenyl}methyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{3-[3-(1H-imidazol-1-yl)propoxy]benzyl}-3-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): -2.2792778
• LogD (pH = 7.4): -0.13186473
• Log P: 2.1410637
• 摩尔折射率: 105.7413 cm^3
• 极化性: 41.034042 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.41
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7