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

• ChemBase编号: 458945
• 分子式: C24H29FN2O
• 平均质量: 380.4982632
• 单一同位素质量: 380.22639178
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H29FN2O/c1-28-24-10-17(7-9-23(24)25)13-26-14-18-6-8-21(26)16-27(15-18)22-11-19-4-2-3-5-20(19)12-22/h2-5,7,9-10,18,21-22H,6,8,11-16H2,1H3/t18-,21-/m1/s1
• InChIKey: ZHDCXZQHJRRVSL-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(4-fluoro-3-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(4-fluoro-3-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-(4-fluoro-3-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): 0.9395391
• LogD (pH = 7.4): 1.775078
• Log P: 4.429669
• 摩尔折射率: 111.4992 cm^3
• 极化性: 43.057926 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.27
• LOG S: -4.61
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4