(1S,5R)-6-(1-benzofuran-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 508356
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)Cc1cc2c(occ2)cc1
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C24H28N2O2/c1-27-23-7-3-18(4-8-23)13-25-14-20-2-6-22(17-25)26(16-20)15-19-5-9-24-21(12-19)10-11-28-24/h3-5,7-12,20,22H,2,6,13-17H2,1H3/t20-,22+/m0/s1
• InChIKey: GUHLHTGGOVXCDW-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-benzofuran-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-benzofuran-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(1-benzofuran-5-ylmethyl)-3-(4-methoxybenzyl)-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): 0.9967946
• LogD (pH = 7.4): 3.0517485
• Log P: 4.0577736
• 摩尔折射率: 112.3891 cm^3
• 极化性: 45.03933 Å^3
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.94
• LOG S: -4.3
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 5