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

• ChemBase编号: 402422
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N1(Cc2n(ccn2)CCC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: CCCn1ccnc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H32N4O/c1-3-11-25-12-10-23-22(25)17-26-15-19-4-7-20(26)16-24(14-19)13-18-5-8-21(27-2)9-6-18/h5-6,8-10,12,19-20H,3-4,7,11,13-17H2,1-2H3/t19-,20+/m0/s1
• InChIKey: GKGUOFZHVQEPLT-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(1-propyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(1-propylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-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): -0.21798503
• LogD (pH = 7.4): 2.0690994
• Log P: 2.956353
• 摩尔折射率: 109.9991 cm^3
• 极化性: 42.87606 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: 3.03
• LOG S: -3.47
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7