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

• ChemBase编号: 584510
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: NC(=O)c1cc(c(o1)C(C)(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H35N3O2/c1-22(2,3)20-17(9-19(27-20)21(23)26)13-24-10-16-7-8-18(14-24)25(12-16)11-15-5-4-6-15/h9,15-16,18H,4-8,10-14H2,1-3H3,(H2,23,26)/t16-,18+/m0/s1
• InChIKey: FOEKWXQXXYPQBV-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.728148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0341022
• LogD (pH = 7.4): 1.2893116
• Log P: 2.9329386
• 摩尔折射率: 109.0279 cm^3
• 极化性: 42.122746 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.41
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6