(1S,5R)-6-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 404691
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C18H28N2O2/c1-19-9-15-4-6-17(12-19)20(11-15)10-14-5-7-18(22-3)16(8-14)13-21-2/h5,7-8,15,17H,4,6,9-13H2,1-3H3/t15-,17+/m0/s1
• InChIKey: LGYGBDYAFCZRLK-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[4-methoxy-3-(methoxymethyl)benzyl]-3-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): -1.7765802
• LogD (pH = 7.4): -0.15194224
• Log P: 2.0499537
• 摩尔折射率: 90.5025 cm^3
• 极化性: 35.38812 Å^3
• 极化表面积: 24.94 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: 1.74
• LOG S: -1.9
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5