(1S,5R)-3-[(4-fluorophenyl)methyl]-6-[(4-methoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 713563
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H26FN3O/c1-26-21-8-9-23-19(10-21)14-25-13-17-4-7-20(25)15-24(12-17)11-16-2-5-18(22)6-3-16/h2-3,5-6,8-10,17,20H,4,7,11-15H2,1H3/t17-,20+/m0/s1
• InChIKey: QTVGYUZCLJVLOQ-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-[(4-methoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-[(4-methoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-[(4-methoxy-2-pyridinyl)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): -0.08760591
• LogD (pH = 7.4): 2.0373676
• Log P: 2.9051516
• 摩尔折射率: 101.0853 cm^3
• 极化性: 39.351967 Å^3
• 极化表面积: 28.6 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: 2.4
• LOG S: -2.83
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5