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

• ChemBase编号: 678488
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(Cc2c(c(OC)ccc2)OCCCn2cncc2)C[C@H]2N(C[C@@H](C1)CC2)C
• Canonical SMILES: COc1cccc(c1OCCCn1ccnc1)CN1C[C@H]2CC[C@@H](C1)N(C2)C
• InChI: InChI=1S/C22H32N4O2/c1-24-13-18-7-8-20(24)16-26(14-18)15-19-5-3-6-21(27-2)22(19)28-12-4-10-25-11-9-23-17-25/h3,5-6,9,11,17-18,20H,4,7-8,10,12-16H2,1-2H3/t18-,20-/m0/s1
• InChIKey: BQNRJLOFYVXQNF-ICSRJNTNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.776175
• LogD (pH = 7.4): -0.13278961
• Log P: 1.9833925
• 摩尔折射率: 112.2045 cm^3
• 极化性: 43.54374 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.47
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 8