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

• ChemBase编号: 361196
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: c1(c(c2c(o1)cccc2)C)CN1C[C@@H]2CN[C@H](C1)CC2
• Canonical SMILES: Cc1c(CN2C[C@H]3CC[C@@H](C2)NC3)oc2c1cccc2
• InChI: InChI=1S/C17H22N2O/c1-12-15-4-2-3-5-16(15)20-17(12)11-19-9-13-6-7-14(10-19)18-8-13/h2-5,13-14,18H,6-11H2,1H3/t13-,14-/m0/s1
• InChIKey: KMOYPNJLRQBNNZ-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5S)-3-[(3-methyl-1-benzofuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5S)-3-[(3-methyl-1-benzofuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5S*)-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: 1
• LogD (pH = 5.5): -1.888348
• LogD (pH = 7.4): -0.05948086
• Log P: 2.5413463
• 摩尔折射率: 80.9373 cm^3
• 极化性: 32.84745 Å^3
• 极化表面积: 28.41 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: 1
• Log P: 3.02
• LOG S: -2.74
• 极化表面积: 28.41 Å^2
• 可自由旋转的化学键: 2