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

• ChemBase编号: 383273
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)C)Cc1cc2c(occ2)cc1
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C17H22N2O/c1-18-9-14-2-4-16(18)12-19(11-14)10-13-3-5-17-15(8-13)6-7-20-17/h3,5-8,14,16H,2,4,9-12H2,1H3/t14-,16-/m1/s1
• InChIKey: MNSKYDFCFNJKBL-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1-benzofuran-5-ylmethyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(1-benzofuran-5-ylmethyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(1-benzofuran-5-ylmethyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.4681442
• LogD (pH = 7.4): 0.48608494
• Log P: 2.4909718
• 摩尔折射率: 81.3133 cm^3
• 极化性: 32.927296 Å^3
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.33
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 2