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

• ChemBase编号: 418418
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)c2oc(cc2)CO)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: OCc1ccc(o1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C18H26N2O3/c21-12-16-6-7-17(23-16)18(22)20-10-14-4-5-15(11-20)19(9-14)8-13-2-1-3-13/h6-7,13-15,21H,1-5,8-12H2/t14-,15-/m1/s1
• InChIKey: RJYQHWPKZBYKHZ-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.640898
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.035066
• LogD (pH = 7.4): -0.40832117
• Log P: 1.1264879
• 摩尔折射率: 88.4286 cm^3
• 极化性: 33.943985 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.71
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4