(5-{[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl}furan-2-yl)methanol

• ChemBase编号: 409363
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C2)Cc1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)CN1C[C@@H]2[C@H](C1)[C@H]2CN(C)C
• InChI: InChI=1S/C14H22N2O2/c1-15(2)6-12-13-7-16(8-14(12)13)5-10-3-4-11(9-17)18-10/h3-4,12-14,17H,5-9H2,1-2H3/t12-,13-,14+
• InChIKey: WBTSDKJHKKHWOW-ZSOGYDGISA-N

名称和登记号

名称

• IUPAC标准名: (5-{[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl}furan-2-yl)methanol
• 别名: [5-({(1R*,5S*,6r)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hex-3-yl}methyl)-2-furyl]methanol

理论计算性质

JChem

• Acid pKa: 13.726069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -6.3090925
• LogD (pH = 7.4): -3.5147717
• Log P: -0.007970121
• 摩尔折射率: 71.8931 cm^3
• 极化性: 27.813938 Å^3
• 极化表面积: 39.85 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: -0.37
• LOG S: 0.3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5