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

• ChemBase编号: 331435
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: c1(c(c2c(o1)cccc2)C)CN1C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)Cc1oc2c(c1C)cccc2
• InChI: InChI=1S/C18H24N2O/c1-13-16-5-3-4-6-17(16)21-18(13)12-20-10-14-7-8-15(11-20)19(2)9-14/h3-6,14-15H,7-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: ROYHGALKWHIHQX-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-methyl-3-[(3-methyl-1-benzofuran-2-yl)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): -1.9338351
• LogD (pH = 7.4): 0.39834598
• Log P: 2.9243941
• 摩尔折射率: 86.232 cm^3
• 极化性: 34.694202 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: 3.0
• LOG S: -2.83
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 2