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

• ChemBase编号: 559716
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: NC(=O)c1cc(c(o1)C(C)(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H33N3O2/c1-21(2,3)19-16(8-18(26-19)20(22)25)12-23-9-15-6-7-17(13-23)24(11-15)10-14-4-5-14/h8,14-15,17H,4-7,9-13H2,1-3H3,(H2,22,25)/t15-,17+/m0/s1
• InChIKey: MINDRUKJEUFWNS-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.728149
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.501639
• LogD (pH = 7.4): 0.8156325
• Log P: 2.48837
• 摩尔折射率: 104.4269 cm^3
• 极化性: 40.281372 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: 2.35
• LOG S: -3.83
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6