5-tert-butyl-4-{[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}furan-2-carboxamide

• ChemBase编号: 404687
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cc(oc1C(C)(C)C)C(=O)N
• InChI: InChI=1S/C20H33N3O3/c1-20(2,3)18-15(9-17(26-18)19(21)24)12-22-10-14-5-6-16(13-22)23(11-14)7-8-25-4/h9,14,16H,5-8,10-13H2,1-4H3,(H2,21,24)/t14-,16+/m0/s1
• InChIKey: SLJOBIABLPYOJY-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-{[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-{[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}furan-2-carboxamide
• 别名: 5-tert-butyl-4-{[(1S*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.72815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6755071
• LogD (pH = 7.4): -0.03862014
• Log P: 1.6608171
• 摩尔折射率: 103.5284 cm^3
• 极化性: 39.867313 Å^3
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.87
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 7