(5-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}furan-2-yl)methanol

• ChemBase编号: 548351
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1([C@H]2CN(Cc3oc(cc3)CO)C[C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: OCc1ccc(o1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C18H28N2O2/c21-13-18-7-6-17(22-18)12-19-8-15-4-5-16(11-19)20(10-15)9-14-2-1-3-14/h6-7,14-16,21H,1-5,8-13H2/t15-,16+/m0/s1
• InChIKey: LJPBQLFYZBRVLC-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}furan-2-yl)methanol
• 别名: (5-{[(1S*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.72602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2485616
• LogD (pH = 7.4): 0.09585008
• Log P: 1.7698922
• 摩尔折射率: 88.0995 cm^3
• 极化性: 34.451397 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: 1.53
• LOG S: -1.72
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5