2-(3-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)ethan-1-amine

• ChemBase编号: 788252
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)Cc1cc(ccc1)CCN
• Canonical SMILES: NCCc1cccc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C21H33N3O/c22-9-6-17-2-1-3-18(12-17)13-23-14-19-4-5-21(23)16-24(15-19)20-7-10-25-11-8-20/h1-3,12,19-21H,4-11,13-16,22H2/t19-,21-/m1/s1
• InChIKey: YPBWDJJDZPVXPH-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)ethan-1-amine
• IUPAC传统名: 2-(3-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)ethanamine
• 别名: 2-(3-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}phenyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.7082987
• LogD (pH = 7.4): -1.9615606
• Log P: 1.7074641
• 摩尔折射率: 104.1761 cm^3
• 极化性: 40.983402 Å^3
• 极化表面积: 41.73 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: 1
• Log P: 3.18
• LOG S: -3.41
• 极化表面积: 41.73 Å^2
• 可自由旋转的化学键: 5